benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate

C13H14ClNO3 — CID 125117165

IUPACbenzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
SMILESO=C(Cl)[C@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H14ClNO3/c14-12(16)11-6-7-15(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyPDYMVXRNQWTJHD-NSHDSACASA-N
MW267.71 g/mol
LogP2.41
Rot. Bonds3

About benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate

benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate (PubChem CID 125117165) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
PubChem CID125117165
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namebenzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
SMILESO=C(Cl)[C@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H14ClNO3/c14-12(16)11-6-7-15(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyPDYMVXRNQWTJHD-NSHDSACASA-N
XLogP2.41
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 ≤ 52.41
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

benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate (CID 125117165) is benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate is O=C(Cl)[C@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate?
The InChIKey is PDYMVXRNQWTJHD-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-12(16)11-6-7-15(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1.
What are the key properties of benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate?
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 125117165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).