benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate

C14H18ClNO2 — CID 71646510

IUPACbenzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](CCCl)C1
InChIInChI=1S/C14H18ClNO2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2/t12-/m1/s1
InChIKeyGWTYAWLXAYMPIL-GFCCVEGCSA-N
MW267.76 g/mol
LogP3.27
Rot. Bonds4

About benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate

benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate (PubChem CID 71646510) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
PubChem CID71646510
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namebenzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](CCCl)C1
InChIInChI=1S/C14H18ClNO2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2/t12-/m1/s1
InChIKeyGWTYAWLXAYMPIL-GFCCVEGCSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564552
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate (CID 71646510) is benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](CCCl)C1.
What is the InChIKey of benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate?
The InChIKey is GWTYAWLXAYMPIL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2/t12-/m1/s1.
What are the key properties of benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate?
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71646510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).