methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate

C21H23N3O5 — CID 101000804

IUPACmethyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccccc1NC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-29-21(26)19-10-5-11-23(19)14-16-7-2-3-9-18(16)22-20(25)13-15-6-4-8-17(12-15)24(27)28/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyIWCUNKZWFIHIRS-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.91
Rot. Bonds7

About methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate

methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 101000804) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID101000804
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccccc1NC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-29-21(26)19-10-5-11-23(19)14-16-7-2-3-9-18(16)22-20(25)13-15-6-4-8-17(12-15)24(27)28/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyIWCUNKZWFIHIRS-UHFFFAOYSA-N
XLogP2.91
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate (CID 101000804) is methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1ccccc1NC(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is IWCUNKZWFIHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-29-21(26)19-10-5-11-23(19)14-16-7-2-3-9-18(16)22-20(25)13-15-6-4-8-17(12-15)24(27)28/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,22,25).
What are the key properties of methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate?
methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 101000804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).