methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate

C17H22N2O3 — CID 3247381

IUPACmethyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1C(NC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)13-10-12(13)15(11-6-3-2-4-7-11)19-16(20)14-8-5-9-18-14/h2-4,6-7,12-15,18H,5,8-10H2,1H3,(H,19,20)/t12?,13?,14-,15?/m0/s1
InChIKeyBXKVQCXMSHLPES-YFXXHVASSA-N
MW302.37 g/mol
LogP1.40
Rot. Bonds5

About methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate

methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate (PubChem CID 3247381) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate
PubChem CID3247381
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1C(NC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)13-10-12(13)15(11-6-3-2-4-7-11)19-16(20)14-8-5-9-18-14/h2-4,6-7,12-15,18H,5,8-10H2,1H3,(H,19,20)/t12?,13?,14-,15?/m0/s1
InChIKeyBXKVQCXMSHLPES-YFXXHVASSA-N
XLogP1.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate (CID 3247381) is methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate is COC(=O)C1CC1C(NC(=O)[C@@H]1CCCN1)c1ccccc1.
What is the InChIKey of methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is BXKVQCXMSHLPES-YFXXHVASSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-17(21)13-10-12(13)15(11-6-3-2-4-7-11)19-16(20)14-8-5-9-18-14/h2-4,6-7,12-15,18H,5,8-10H2,1H3,(H,19,20)/t12?,13?,14-,15?/m0/s1.
What are the key properties of methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate?
methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 3247381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).