methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate

C23H23N3O4 — CID 121388355

IUPACmethyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(CNc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O4/c1-30-23(27)21-7-4-12-25(21)20-11-8-16(13-22(20)26(28)29)15-24-19-10-9-17-5-2-3-6-18(17)14-19/h2-3,5-6,8-11,13-14,21,24H,4,7,12,15H2,1H3
InChIKeyKZIBLVFQNFNVFM-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.50
Rot. Bonds6

About methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate

methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate (PubChem CID 121388355) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate
PubChem CID121388355
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(CNc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O4/c1-30-23(27)21-7-4-12-25(21)20-11-8-16(13-22(20)26(28)29)15-24-19-10-9-17-5-2-3-6-18(17)14-19/h2-3,5-6,8-11,13-14,21,24H,4,7,12,15H2,1H3
InChIKeyKZIBLVFQNFNVFM-UHFFFAOYSA-N
XLogP4.50
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.50
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'}

Analyze methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide
CID 9113288
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674445
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
CID 140558382
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate (CID 121388355) is methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccc(CNc2ccc3ccccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate?
The InChIKey is KZIBLVFQNFNVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-30-23(27)21-7-4-12-25(21)20-11-8-16(13-22(20)26(28)29)15-24-19-10-9-17-5-2-3-6-18(17)14-19/h2-3,5-6,8-11,13-14,21,24H,4,7,12,15H2,1H3.
What are the key properties of methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate?
methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 121388355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).