tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate

C31H52N2O6 — CID 161023380

IUPACtert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)C1.CC(C)(C)OC(=O)N1CCC(CCCOCc2ccccc2)C1
InChIInChI=1S/C19H29NO3.C12H23NO3/c1-19(2,3)23-18(21)20-12-11-16(14-20)10-7-13-22-15-17-8-5-4-6-9-17;1-12(2,3)16-11(15)13-7-6-10(9-13)5-4-8-14/h4-6,8-9,16H,7,10-15H2,1-3H3;10,14H,4-9H2,1-3H3
InChIKeyTYQZVKMEAHWGFH-UHFFFAOYSA-N
MW548.77 g/mol
LogP6.26
Rot. Bonds9

About tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate (PubChem CID 161023380) has the molecular formula C31H52N2O6 and a molecular weight of 548.77 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
PubChem CID161023380
Molecular FormulaC31H52N2O6
Molecular Weight548.77 g/mol
Exact Mass548.38
IUPAC Nametert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)C1.CC(C)(C)OC(=O)N1CCC(CCCOCc2ccccc2)C1
InChIInChI=1S/C19H29NO3.C12H23NO3/c1-19(2,3)23-18(21)20-12-11-16(14-20)10-7-13-22-15-17-8-5-4-6-9-17;1-12(2,3)16-11(15)13-7-6-10(9-13)5-4-8-14/h4-6,8-9,16H,7,10-15H2,1-3H3;10,14H,4-9H2,1-3H3
InChIKeyTYQZVKMEAHWGFH-UHFFFAOYSA-N
XLogP6.26
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
(1-amino-2-methyl-1-oxopropan-2-yl) 4-(2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 173103351
tert-butyl (3S)-3-[[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 157039774
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate (CID 161023380) is tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCO)C1.CC(C)(C)OC(=O)N1CCC(CCCOCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
The InChIKey is TYQZVKMEAHWGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3.C12H23NO3/c1-19(2,3)23-18(21)20-12-11-16(14-20)10-7-13-22-15-17-8-5-4-6-9-17;1-12(2,3)16-11(15)13-7-6-10(9-13)5-4-8-14/h4-6,8-9,16H,7,10-15H2,1-3H3;10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate has a molecular weight of 548.77 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 161023380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).