tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate

C18H29N3O3 — CID 124525333

IUPACtert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc([C@@H](CN)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-14-9-10-21(12-14)16(11-19)13-5-7-15(23-4)8-6-13/h5-8,14,16H,9-12,19H2,1-4H3,(H,20,22)/t14-,16+/m0/s1
InChIKeyADROAGHLHUGPGF-GOEBONIOSA-N
MW335.45 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 124525333) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
PubChem CID124525333
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc([C@@H](CN)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-14-9-10-21(12-14)16(11-19)13-5-7-15(23-4)8-6-13/h5-8,14,16H,9-12,19H2,1-4H3,(H,20,22)/t14-,16+/m0/s1
InChIKeyADROAGHLHUGPGF-GOEBONIOSA-N
XLogP2.29
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124929567
1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890916
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164615241
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate (CID 124525333) is tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate is COc1ccc([C@@H](CN)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ADROAGHLHUGPGF-GOEBONIOSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-14-9-10-21(12-14)16(11-19)13-5-7-15(23-4)8-6-13/h5-8,14,16H,9-12,19H2,1-4H3,(H,20,22)/t14-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 124525333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).