tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate

C14H22ClNO3 — CID 59569583

IUPACtert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC2)(C(=O)Cl)C1
InChIInChI=1S/C14H22ClNO3/c1-13(2,3)19-12(18)16-7-6-14(9-16,11(15)17)8-10-4-5-10/h10H,4-9H2,1-3H3
InChIKeyOKBAXOMGXDKXCV-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate

tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate (PubChem CID 59569583) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
PubChem CID59569583
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Nametert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC2)(C(=O)Cl)C1
InChIInChI=1S/C14H22ClNO3/c1-13(2,3)19-12(18)16-7-6-14(9-16,11(15)17)8-10-4-5-10/h10H,4-9H2,1-3H3
InChIKeyOKBAXOMGXDKXCV-UHFFFAOYSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.18
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

4-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061045
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
3-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859
tert-butyl 4-amino-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 86276716
3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103724690
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 3-(cyclopropylmethoxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 90157019
1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
CID 165439576
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate (CID 59569583) is tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2CC2)(C(=O)Cl)C1.
What is the InChIKey of tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is OKBAXOMGXDKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-13(2,3)19-12(18)16-7-6-14(9-16,11(15)17)8-10-4-5-10/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 287.79 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59569583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).