tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene

C51H82N4O8 — CID 161382115

IUPACtert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene
SMILESCC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.COc1cccc(C(C)C)c1.COc1cccc([C@@H](C)C[C@@H]2CCNC2)c1.COc1cccc([C@@H](C)N)c1
InChIInChI=1S/C14H21NO.C10H14O.C9H17NO3.C9H17NO2.C9H13NO/c1-11(8-12-6-7-15-10-12)13-4-3-5-14(9-13)16-2;1-8(2)9-5-4-6-10(7-9)11-3;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-9(2,3)12-8(11)10-6-4-5-7-10;1-7(10)8-4-3-5-9(6-8)11-2/h3-5,9,11-12,15H,6-8,10H2,1-2H3;4-8H,1-3H3;7,11H,4-6H2,1-3H3;4-7H2,1-3H3;3-7H,10H2,1-2H3/t11-,12-;;7-;;7-/m0.0.1/s1
InChIKeyVRVXLDLODYHXCW-ORKMPUFPSA-N
MW879.24 g/mol
LogP10.34
Rot. Bonds8

About tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene

tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene (PubChem CID 161382115) has the molecular formula C51H82N4O8 and a molecular weight of 879.24 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene
PubChem CID161382115
Molecular FormulaC51H82N4O8
Molecular Weight879.24 g/mol
Exact Mass878.61
IUPAC Nametert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene
SMILESCC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.COc1cccc(C(C)C)c1.COc1cccc([C@@H](C)C[C@@H]2CCNC2)c1.COc1cccc([C@@H](C)N)c1
InChIInChI=1S/C14H21NO.C10H14O.C9H17NO3.C9H17NO2.C9H13NO/c1-11(8-12-6-7-15-10-12)13-4-3-5-14(9-13)16-2;1-8(2)9-5-4-6-10(7-9)11-3;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-9(2,3)12-8(11)10-6-4-5-7-10;1-7(10)8-4-3-5-9(6-8)11-2/h3-5,9,11-12,15H,6-8,10H2,1-2H3;4-8H,1-3H3;7,11H,4-6H2,1-3H3;4-7H2,1-3H3;3-7H,10H2,1-2H3/t11-,12-;;7-;;7-/m0.0.1/s1
InChIKeyVRVXLDLODYHXCW-ORKMPUFPSA-N
XLogP10.34
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.24
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene with MolForge

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Related Compounds

(3S)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine
CID 58422845
3-[2-(3-methoxyphenyl)propyl]piperidine
CID 105493506
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
3-(3-methoxyphenyl)-N-piperidin-3-ylbutanamide;hydrochloride
CID 119427977
[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate
CID 97005998
3-(1-pyrrolidin-3-ylpropan-2-yl)phenol
CID 83908768
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene?
The IUPAC name of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene (CID 161382115) is tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene.
What is the SMILES notation for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene?
The canonical SMILES for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene is CC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.COc1cccc(C(C)C)c1.COc1cccc([C@@H](C)C[C@@H]2CCNC2)c1.COc1cccc([C@@H](C)N)c1.
What is the InChIKey of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene?
The InChIKey is VRVXLDLODYHXCW-ORKMPUFPSA-N. The full InChI is InChI=1S/C14H21NO.C10H14O.C9H17NO3.C9H17NO2.C9H13NO/c1-11(8-12-6-7-15-10-12)13-4-3-5-14(9-13)16-2;1-8(2)9-5-4-6-10(7-9)11-3;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-9(2,3)12-8(11)10-6-4-5-7-10;1-7(10)8-4-3-5-9(6-8)11-2/h3-5,9,11-12,15H,6-8,10H2,1-2H3;4-8H,1-3H3;7,11H,4-6H2,1-3H3;4-7H2,1-3H3;3-7H,10H2,1-2H3/t11-,12-;;7-;;7-/m0.0.1/s1.
What are the key properties of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene?
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene has a molecular weight of 879.24 g/mol, XLogP of 10.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;(1R)-1-(3-methoxyphenyl)ethanamine;(3R)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine;1-methoxy-3-propan-2-ylbenzene is sourced from PubChem (CID 161382115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).