methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate

C16H21N3O5 — CID 134209965

IUPACmethyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccccc1NNC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C16H21N3O5/c1-3-24-15(21)11-7-4-5-8-12(11)17-18-14(20)13-9-6-10-19(13)16(22)23-2/h4-5,7-8,13,17H,3,6,9-10H2,1-2H3,(H,18,20)
InChIKeyBLWUAGCJJDQOJB-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate

methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 134209965) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID134209965
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Namemethyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccccc1NNC(=O)C1CCCN1C(=O)OC
InChIInChI=1S/C16H21N3O5/c1-3-24-15(21)11-7-4-5-8-12(11)17-18-14(20)13-9-6-10-19(13)16(22)23-2/h4-5,7-8,13,17H,3,6,9-10H2,1-2H3,(H,18,20)
InChIKeyBLWUAGCJJDQOJB-UHFFFAOYSA-N
XLogP1.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[1-(methylcarbamoyl)pyrrolidine-2-carbonyl]hydrazinyl]benzoate
CID 134209619
ethyl 1-[(2-methoxycarbonylphenyl)carbamoyl]piperidine-2-carboxylate
CID 3362158
4-[2-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
CID 134210075
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
ethyl 4-[2-[(2S)-1-(methylcarbamoyl)pyrrolidine-2-carbonyl]hydrazinyl]benzoate
CID 134210056
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
ethyl 2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]benzoate
CID 8583347
ethyl 2-[[1-(2-ethylpiperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108980112
ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90762068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate (CID 134209965) is methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)c1ccccc1NNC(=O)C1CCCN1C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BLWUAGCJJDQOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-24-15(21)11-7-4-5-8-12(11)17-18-14(20)13-9-6-10-19(13)16(22)23-2/h4-5,7-8,13,17H,3,6,9-10H2,1-2H3,(H,18,20).
What are the key properties of methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate?
methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxycarbonylanilino)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134209965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).