tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate

C17H22ClNO4 — CID 107091953

IUPACtert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-8-7-11(10-19)15(20)13-9-12(18)5-6-14(13)22-4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyJVNSCRJGQCRCLI-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate (PubChem CID 107091953) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
PubChem CID107091953
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nametert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-8-7-11(10-19)15(20)13-9-12(18)5-6-14(13)22-4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyJVNSCRJGQCRCLI-UHFFFAOYSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate
CID 156723281
tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
CID 169123039
(5-chloro-2-methoxyphenyl)-cycloheptylmethanone
CID 65399771
tert-butyl 3-[5-(2-methoxy-4-methylphenyl)-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate
CID 170226476
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate (CID 107091953) is tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate is COc1ccc(Cl)cc1C(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is JVNSCRJGQCRCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-8-7-11(10-19)15(20)13-9-12(18)5-6-14(13)22-4/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107091953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).