(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C16H23ClN2O2 — CID 124612547

IUPAC(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2cc(Cl)ccc2OC(C)C)C1
InChIInChI=1S/C16H23ClN2O2/c1-11(2)21-15-5-4-13(17)8-14(15)16(20)19-7-6-12(10-19)9-18-3/h4-5,8,11-12,18H,6-7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyWPSREDGCXYJXHX-LBPRGKRZSA-N
MW310.83 g/mol
LogP2.81
Rot. Bonds5

About (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124612547) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124612547
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2cc(Cl)ccc2OC(C)C)C1
InChIInChI=1S/C16H23ClN2O2/c1-11(2)21-15-5-4-13(17)8-14(15)16(20)19-7-6-12(10-19)9-18-3/h4-5,8,11-12,18H,6-7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyWPSREDGCXYJXHX-LBPRGKRZSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
CID 124611154
(3-aminopyrrolidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 119482552
(5-chloro-2-propan-2-yloxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644440
(5-chloro-2-cyclopentyloxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541982
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
[5-chloro-2-(2-methoxyethoxy)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686339
(5-chloro-2-cyclopentyloxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546509
(2-bromo-5-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546124
(5-chloro-2-propan-2-yloxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576533
[4-(4-chlorophenyl)-2-fluorophenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613242
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124612547) is (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCN(C(=O)c2cc(Cl)ccc2OC(C)C)C1.
What is the InChIKey of (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WPSREDGCXYJXHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11(2)21-15-5-4-13(17)8-14(15)16(20)19-7-6-12(10-19)9-18-3/h4-5,8,11-12,18H,6-7,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 310.83 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124612547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).