methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate

C14H18N2O3 — CID 57408622

IUPACmethyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(N)=O)N1Cc1ccccc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)12-8-7-11(13(15)17)16(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H2,15,17)/t11-,12+/m0/s1
InChIKeyNEXLUEBTNHJMOX-NWDGAFQWSA-N
MW262.31 g/mol
LogP0.68
Rot. Bonds4

About methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate

methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate (PubChem CID 57408622) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
PubChem CID57408622
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(N)=O)N1Cc1ccccc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)12-8-7-11(13(15)17)16(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H2,15,17)/t11-,12+/m0/s1
InChIKeyNEXLUEBTNHJMOX-NWDGAFQWSA-N
XLogP0.68
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
(2R,5S)-1-benzyl-2-N-(oxetan-3-yl)pyrrolidine-2,5-dicarboxamide
CID 154768487
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate (CID 57408622) is methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate is COC(=O)[C@H]1CC[C@@H](C(N)=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate?
The InChIKey is NEXLUEBTNHJMOX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-14(18)12-8-7-11(13(15)17)16(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H2,15,17)/t11-,12+/m0/s1.
What are the key properties of methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate?
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57408622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).