(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C16H21NO4 — CID 17040153

IUPAC(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyADTXMICUZGOWDF-QWHCGFSZSA-N
MW291.35 g/mol
LogP3.21
Rot. Bonds2

About (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 17040153) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID17040153
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyADTXMICUZGOWDF-QWHCGFSZSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3245757
(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
CID 162624757
1-{[(3S)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-proline
CID 11909184
Boc-pro-phe-OH
CID 7019898
1-Acetyl-2-phenylpyrrolidine-2-carboxylic acid
CID 3809436
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Boc-D-Phe-D-Pro-OH
CID 7003888
(1S)-2-[(Z)-octadec-9-enoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 145969514
(1R)-2-[(Z)-octadec-9-enoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 145970628
(1R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 145970637
(1S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 145970878
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 17040153) is (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1.
What is the InChIKey of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is ADTXMICUZGOWDF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 17040153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).