benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate

C13H16N2O3 — CID 6950961

IUPACbenzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
SMILESNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m0/s1
InChIKeyZCGHEBMEQXMRQL-NSHDSACASA-N
MW248.28 g/mol
LogP1.27
Rot. Bonds3

About benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate

benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate (PubChem CID 6950961) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
PubChem CID6950961
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namebenzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate
SMILESNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m0/s1
InChIKeyZCGHEBMEQXMRQL-NSHDSACASA-N
XLogP1.27
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate (CID 6950961) is benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate is NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate?
The InChIKey is ZCGHEBMEQXMRQL-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate?
benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-carbamoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 6950961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).