methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate

C17H19N3O7 — CID 143362240

IUPACmethyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate
SMILESC=C[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C17H19N3O7/c1-3-13(15(21)19-10-4-5-14(19)16(22)26-2)18-17(23)27-12-8-6-11(7-9-12)20(24)25/h3,6-9,13-14H,1,4-5,10H2,2H3,(H,18,23)/t13-,14-/m0/s1
InChIKeyVNNZBOWKENNZGE-KBPBESRZSA-N
MW377.35 g/mol
LogP1.40
Rot. Bonds6

About methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate (PubChem CID 143362240) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate
PubChem CID143362240
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Namemethyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate
SMILESC=C[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C17H19N3O7/c1-3-13(15(21)19-10-4-5-14(19)16(22)26-2)18-17(23)27-12-8-6-11(7-9-12)20(24)25/h3,6-9,13-14H,1,4-5,10H2,2H3,(H,18,23)/t13-,14-/m0/s1
InChIKeyVNNZBOWKENNZGE-KBPBESRZSA-N
XLogP1.40
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 70334364
methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 163807631
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 54532108
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate
CID 11975467
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 175749148
cyclopentyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxobut-3-en-2-yl]carbamate
CID 143605855
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate (CID 143362240) is methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate is C=C[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is VNNZBOWKENNZGE-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-3-13(15(21)19-10-4-5-14(19)16(22)26-2)18-17(23)27-12-8-6-11(7-9-12)20(24)25/h3,6-9,13-14H,1,4-5,10H2,2H3,(H,18,23)/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 1.40, 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-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143362240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).