methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate

C15H17N3O7 — CID 163807631

IUPACmethyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O7/c1-24-14(20)12-3-2-8-17(12)13(19)9-16-15(21)25-11-6-4-10(5-7-11)18(22)23/h4-7,12H,2-3,8-9H2,1H3,(H,16,21)/t12-/m0/s1
InChIKeyNKKCJFPKUOIKAU-LBPRGKRZSA-N
MW351.32 g/mol
LogP0.85
Rot. Bonds5

About methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 163807631) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID163807631
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namemethyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O7/c1-24-14(20)12-3-2-8-17(12)13(19)9-16-15(21)25-11-6-4-10(5-7-11)18(22)23/h4-7,12H,2-3,8-9H2,1H3,(H,16,21)/t12-/m0/s1
InChIKeyNKKCJFPKUOIKAU-LBPRGKRZSA-N
XLogP0.85
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.85
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

(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 175749148
methyl (2S)-1-[(2S)-2-[(4-nitrophenoxy)carbonylamino]but-3-enoyl]pyrrolidine-2-carboxylate
CID 143362240
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-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 101044201
methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 67257573
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 54532108

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 163807631) is methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is NKKCJFPKUOIKAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O7/c1-24-14(20)12-3-2-8-17(12)13(19)9-16-15(21)25-11-6-4-10(5-7-11)18(22)23/h4-7,12H,2-3,8-9H2,1H3,(H,16,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163807631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).