1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid

C16H21NO4 — CID 4712514

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKeyLNVFMMJOXRYVKX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.86
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 4712514) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID4712514
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKeyLNVFMMJOXRYVKX-UHFFFAOYSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 100981666
2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874655
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid (CID 4712514) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2ccccc2)C1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is LNVFMMJOXRYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4712514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).