benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate

C15H18ClNO3 — CID 125483175

IUPACbenzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)Cl
InChIInChI=1S/C15H18ClNO3/c1-2-12-8-17(9-13(12)14(16)18)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyNVEUQQUJMQJZPW-CHWSQXEVSA-N
MW295.77 g/mol
LogP3.05
Rot. Bonds4

About benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate

benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate (PubChem CID 125483175) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
PubChem CID125483175
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namebenzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)Cl
InChIInChI=1S/C15H18ClNO3/c1-2-12-8-17(9-13(12)14(16)18)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m1/s1
InChIKeyNVEUQQUJMQJZPW-CHWSQXEVSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.05
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

(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
CID 140847052
CID 140847052
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
CID 165367240
CID 165367240
benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 169014004
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate (CID 125483175) is benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate is CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)Cl.
What is the InChIKey of benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is NVEUQQUJMQJZPW-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-12-8-17(9-13(12)14(16)18)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 125483175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).