methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate

C14H18N2O5 — CID 112730564

IUPACmethyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc([N+](=O)[O-])ccc2OC)C1
InChIInChI=1S/C14H18N2O5/c1-20-13-4-3-12(16(18)19)7-11(13)9-15-6-5-10(8-15)14(17)21-2/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyPDGGGYKDRNLONW-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.60
Rot. Bonds5

About methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 112730564) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID112730564
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc([N+](=O)[O-])ccc2OC)C1
InChIInChI=1S/C14H18N2O5/c1-20-13-4-3-12(16(18)19)7-11(13)9-15-6-5-10(8-15)14(17)21-2/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyPDGGGYKDRNLONW-UHFFFAOYSA-N
XLogP1.60
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
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-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-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

1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
N-benzyl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 27106961
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylate
CID 60981571
methyl (2S,3aR,7aS)-1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98786296
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate (CID 112730564) is methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2cc([N+](=O)[O-])ccc2OC)C1.
What is the InChIKey of methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is PDGGGYKDRNLONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-20-13-4-3-12(16(18)19)7-11(13)9-15-6-5-10(8-15)14(17)21-2/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112730564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).