phenylmethoxycarbonylamino pyrrolidine-3-carboxylate

C13H16N2O4 — CID 175425879

IUPACphenylmethoxycarbonylamino pyrrolidine-3-carboxylate
SMILESO=C(NOC(=O)C1CCNC1)OCc1ccccc1
InChIInChI=1S/C13H16N2O4/c16-12(11-6-7-14-8-11)19-15-13(17)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)
InChIKeyJSYBLWXCPWADLB-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.98
Rot. Bonds3

About phenylmethoxycarbonylamino pyrrolidine-3-carboxylate

phenylmethoxycarbonylamino pyrrolidine-3-carboxylate (PubChem CID 175425879) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is phenylmethoxycarbonylamino pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namephenylmethoxycarbonylamino pyrrolidine-3-carboxylate
PubChem CID175425879
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namephenylmethoxycarbonylamino pyrrolidine-3-carboxylate
SMILESO=C(NOC(=O)C1CCNC1)OCc1ccccc1
InChIInChI=1S/C13H16N2O4/c16-12(11-6-7-14-8-11)19-15-13(17)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)
InChIKeyJSYBLWXCPWADLB-UHFFFAOYSA-N
XLogP0.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze phenylmethoxycarbonylamino 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

benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl 3-[[(3R)-pyrrolidine-3-carbonyl]amino]propanoate
CID 54157501
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69153815
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
phenyl (3S)-pyrrolidine-3-carboxylate
CID 130688527
N-[4-(phenylmethoxymethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119794538
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonylamino pyrrolidine-3-carboxylate?
The IUPAC name of phenylmethoxycarbonylamino pyrrolidine-3-carboxylate (CID 175425879) is phenylmethoxycarbonylamino pyrrolidine-3-carboxylate.
What is the SMILES notation for phenylmethoxycarbonylamino pyrrolidine-3-carboxylate?
The canonical SMILES for phenylmethoxycarbonylamino pyrrolidine-3-carboxylate is O=C(NOC(=O)C1CCNC1)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonylamino pyrrolidine-3-carboxylate?
The InChIKey is JSYBLWXCPWADLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(11-6-7-14-8-11)19-15-13(17)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17).
What are the key properties of phenylmethoxycarbonylamino pyrrolidine-3-carboxylate?
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonylamino pyrrolidine-3-carboxylate is sourced from PubChem (CID 175425879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).