(4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C16H22BrNO3 — CID 99777718

IUPAC(4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC(C)Oc1cc(Br)ccc1C(=O)N1CC[C@](C)(CO)C1
InChIInChI=1S/C16H22BrNO3/c1-11(2)21-14-8-12(17)4-5-13(14)15(20)18-7-6-16(3,9-18)10-19/h4-5,8,11,19H,6-7,9-10H2,1-3H3/t16-/m0/s1
InChIKeyKXFIRMBQZZTBSB-INIZCTEOSA-N
MW356.26 g/mol
LogP3.08
Rot. Bonds4

About (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

(4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 99777718) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID99777718
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name(4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC(C)Oc1cc(Br)ccc1C(=O)N1CC[C@](C)(CO)C1
InChIInChI=1S/C16H22BrNO3/c1-11(2)21-14-8-12(17)4-5-13(14)15(20)18-7-6-16(3,9-18)10-19/h4-5,8,11,19H,6-7,9-10H2,1-3H3/t16-/m0/s1
InChIKeyKXFIRMBQZZTBSB-INIZCTEOSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
(3-aminopyrrolidin-1-yl)-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119482640
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120803960
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119593508
(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 86839386
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propan-2-yloxy-2-pyridinyl)methanone;dihydrochloride
CID 120806144
(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 113296065
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 99777718) is (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC(C)Oc1cc(Br)ccc1C(=O)N1CC[C@](C)(CO)C1.
What is the InChIKey of (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is KXFIRMBQZZTBSB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11(2)21-14-8-12(17)4-5-13(14)15(20)18-7-6-16(3,9-18)10-19/h4-5,8,11,19H,6-7,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 356.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-yloxyphenyl)-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 99777718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).