3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C17H23NO4 — CID 135241816

IUPAC3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)17(14(19)20)9-10-18(12-17)15(21)22-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyNNJZPSGIWXMRHN-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.15
Rot. Bonds3

About 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 135241816) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID135241816
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)17(14(19)20)9-10-18(12-17)15(21)22-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyNNJZPSGIWXMRHN-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 135241816) is 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CC(C)(C)C1(C(=O)O)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is NNJZPSGIWXMRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)17(14(19)20)9-10-18(12-17)15(21)22-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135241816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).