(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid

C16H21NO4 — CID 2755978

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyJDAQDIQHICLYKH-OLZOCXBDSA-N
MW291.35 g/mol
LogP2.86
Rot. Bonds2

About (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 2755978) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID2755978
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyJDAQDIQHICLYKH-OLZOCXBDSA-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

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(2S)-1-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid;dihydrate
CID 6917719
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
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1-{6-Amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl}pyrrolidine-2-carboxylic acid
CID 3937
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3245757
(2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 139146300
Boc-pro-phe-OH
CID 7019898
(cis)-4-Cyclohexyl-1-[[hydroxy(4-phenylbutyl)phosphinyl]acetyl]-L-proline
CID 12962086
1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-pyrrolidine-2-carboxylic acid
CID 13105154
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 14103068

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 2755978) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is JDAQDIQHICLYKH-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-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 (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2755978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).