methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate

C24H25N3O7 — CID 70334364

IUPACmethyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C1Cc2ccccc2C1
InChIInChI=1S/C24H25N3O7/c1-33-23(29)20-7-4-12-26(20)22(28)21(17-13-15-5-2-3-6-16(15)14-17)25-24(30)34-19-10-8-18(9-11-19)27(31)32/h2-3,5-6,8-11,17,20-21H,4,7,12-14H2,1H3,(H,25,30)/t20-,21-/m0/s1
InChIKeyNPRWQVHKNHTIGX-SFTDATJTSA-N
MW467.48 g/mol
LogP2.63
Rot. Bonds6

About methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 70334364) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID70334364
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Namemethyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C1Cc2ccccc2C1
InChIInChI=1S/C24H25N3O7/c1-33-23(29)20-7-4-12-26(20)22(28)21(17-13-15-5-2-3-6-16(15)14-17)25-24(30)34-19-10-8-18(9-11-19)27(31)32/h2-3,5-6,8-11,17,20-21H,4,7,12-14H2,1H3,(H,25,30)/t20-,21-/m0/s1
InChIKeyNPRWQVHKNHTIGX-SFTDATJTSA-N
XLogP2.63
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate
CID 143362240
methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 163807631
tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 163716658
methyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2S)-2-propan-2-ylpyrrolidin-1-yl]ethyl]carbamate
CID 129192718
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 54532108
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
methyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
CID 123788721
(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 175749148
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 101044201

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 70334364) is methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C1Cc2ccccc2C1.
What is the InChIKey of methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is NPRWQVHKNHTIGX-SFTDATJTSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-33-23(29)20-7-4-12-26(20)22(28)21(17-13-15-5-2-3-6-16(15)14-17)25-24(30)34-19-10-8-18(9-11-19)27(31)32/h2-3,5-6,8-11,17,20-21H,4,7,12-14H2,1H3,(H,25,30)/t20-,21-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70334364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).