(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid

C17H22N2O5 — CID 68851576

IUPAC(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCN1CCC[C@]1(C(=O)O)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-2-19-10-6-9-17(19,15(21)22)14(20)11-18-16(23)24-12-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,23)(H,21,22)/t17-/m1/s1
InChIKeyVHAQFTYPCWAOQU-QGZVFWFLSA-N
MW334.37 g/mol
LogP1.42
Rot. Bonds7

About (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 68851576) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID68851576
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCN1CCC[C@]1(C(=O)O)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-2-19-10-6-9-17(19,15(21)22)14(20)11-18-16(23)24-12-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,23)(H,21,22)/t17-/m1/s1
InChIKeyVHAQFTYPCWAOQU-QGZVFWFLSA-N
XLogP1.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
methyl 1-amino-2-methyl-2-[2-(phenylmethoxycarbonylamino)acetyl]cyclohexane-1-carboxylate
CID 154295124
(2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57050017
methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 67272370
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 67004722

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 68851576) is (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid is CCN1CCC[C@]1(C(=O)O)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VHAQFTYPCWAOQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-2-19-10-6-9-17(19,15(21)22)14(20)11-18-16(23)24-12-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,23)(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68851576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).