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

C13H14ClNO3 — CID 11032854

IUPACbenzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate
SMILESO=C(Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14ClNO3/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/t11-/m0/s1
InChIKeyIBNYJZJSXDGJNG-NSHDSACASA-N
MW267.71 g/mol
LogP2.55
Rot. Bonds3

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

benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate (PubChem CID 11032854) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate
PubChem CID11032854
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namebenzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate
SMILESO=C(Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14ClNO3/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/t11-/m0/s1
InChIKeyIBNYJZJSXDGJNG-NSHDSACASA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-1-N-Cbz-prolinamide
CID 6950961
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-N-Cbz-3-pyrrolidinone
CID 561203
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
1-Pyrrolidinecarboxylic acid, 2-(chloromethyl)-, phenylmethyl ester, (S)-
CID 14267777
Benzyl 4-(chlorocarbonyl)piperidine-1-carboxylate
CID 2776270
benzyl 3-(chlorocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate
CID 2776575

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate (CID 11032854) is benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate is O=C(Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate?
The InChIKey is IBNYJZJSXDGJNG-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClNO3/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/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate?
benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11032854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).