3-chloropropyl pyrrolidine-1-carboxylate

C8H14ClNO2 — CID 103970586

IUPAC3-chloropropyl pyrrolidine-1-carboxylate
SMILESO=C(OCCCCl)N1CCCC1
InChIInChI=1S/C8H14ClNO2/c9-4-3-7-12-8(11)10-5-1-2-6-10/h1-7H2
InChIKeyMACABDYJMIGHKV-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.85
Rot. Bonds3

About 3-chloropropyl pyrrolidine-1-carboxylate

3-chloropropyl pyrrolidine-1-carboxylate (PubChem CID 103970586) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 3-chloropropyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name3-chloropropyl pyrrolidine-1-carboxylate
PubChem CID103970586
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name3-chloropropyl pyrrolidine-1-carboxylate
SMILESO=C(OCCCCl)N1CCCC1
InChIInChI=1S/C8H14ClNO2/c9-4-3-7-12-8(11)10-5-1-2-6-10/h1-7H2
InChIKeyMACABDYJMIGHKV-UHFFFAOYSA-N
XLogP1.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloropentyl pyrrolidine-1-carboxylate
CID 103970759
5-chloropentyl azepane-1-carboxylate
CID 103970757
3-hydroxypropyl pyrrolidine-1-carboxylate
CID 118095652
2-(2-chloroethoxy)ethyl azepane-1-carboxylate
CID 103970627
4-methoxybutyl pyrrolidine-1-carboxylate
CID 172841954
5-bromopentyl piperidine-1-carboxylate
CID 103970657
2-aminoethyl piperidine-1-carboxylate
CID 58684414
propyl azepane-1-carboxylate
CID 91585333
butyl aziridine-1-carboxylate
CID 12641
2-cyclopropylethyl piperidine-1-carboxylate
CID 142778075
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl azacycloundecane-1-carboxylate
CID 67670496

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl pyrrolidine-1-carboxylate?
The IUPAC name of 3-chloropropyl pyrrolidine-1-carboxylate (CID 103970586) is 3-chloropropyl pyrrolidine-1-carboxylate.
What is the SMILES notation for 3-chloropropyl pyrrolidine-1-carboxylate?
The canonical SMILES for 3-chloropropyl pyrrolidine-1-carboxylate is O=C(OCCCCl)N1CCCC1.
What is the InChIKey of 3-chloropropyl pyrrolidine-1-carboxylate?
The InChIKey is MACABDYJMIGHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c9-4-3-7-12-8(11)10-5-1-2-6-10/h1-7H2.
What are the key properties of 3-chloropropyl pyrrolidine-1-carboxylate?
3-chloropropyl pyrrolidine-1-carboxylate has a molecular weight of 191.66 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 103970586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).