(5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone

C16H22ClNO2 — CID 50882723

IUPAC(5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)11-9-12(14(20-4)13(17)10-11)15(19)18-7-5-6-8-18/h9-10H,5-8H2,1-4H3
InChIKeyDZINVQRGXFLEAD-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.88
Rot. Bonds2

About (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone

(5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 50882723) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
PubChem CID50882723
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
SMILESCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)11-9-12(14(20-4)13(17)10-11)15(19)18-7-5-6-8-18/h9-10H,5-8H2,1-4H3
InChIKeyDZINVQRGXFLEAD-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 50882740
(5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95732317
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
methyl 4-(3,5-dichloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803307
1-[4-(3,5-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800255
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
CID 50883166
(3,6-dichloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110755240
(3,5-dichloro-2-methoxyphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110763055
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone (CID 50882723) is (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone is COc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC1.
What is the InChIKey of (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is DZINVQRGXFLEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(2,3)11-9-12(14(20-4)13(17)10-11)15(19)18-7-5-6-8-18/h9-10H,5-8H2,1-4H3.
What are the key properties of (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone?
(5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 295.81 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-chloro-2-methoxyphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50882723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).