(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride

C21H32ClNO3 — CID 162323468

IUPAC(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](CC2CCCC2)[C@H]1Oc1ccccc1.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-15-20(25-18-11-3-2-4-12-18)17(14-16-8-5-6-9-16)10-7-13-19(22)21(23)24-15;/h2-4,11-12,15-17,19-20H,5-10,13-14,22H2,1H3;1H/t15-,17+,19-,20-;/m0./s1
InChIKeyPMEAWXNNTSOKTD-GQOAQWCTSA-N
MW381.94 g/mol
LogP4.50
Rot. Bonds4

About (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride

(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride (PubChem CID 162323468) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
PubChem CID162323468
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Name(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](CC2CCCC2)[C@H]1Oc1ccccc1.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-15-20(25-18-11-3-2-4-12-18)17(14-16-8-5-6-9-16)10-7-13-19(22)21(23)24-15;/h2-4,11-12,15-17,19-20H,5-10,13-14,22H2,1H3;1H/t15-,17+,19-,20-;/m0./s1
InChIKeyPMEAWXNNTSOKTD-GQOAQWCTSA-N
XLogP4.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride with MolForge

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Related Compounds

(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 159184045
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
CID 123321698
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
CID 118501787
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
CID 123553602
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
CID 118501778

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The IUPAC name of (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride (CID 162323468) is (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride is C[C@@H]1OC(=O)[C@@H](N)CCC[C@H](CC2CCCC2)[C@H]1Oc1ccccc1.Cl.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The InChIKey is PMEAWXNNTSOKTD-GQOAQWCTSA-N. The full InChI is InChI=1S/C21H31NO3.ClH/c1-15-20(25-18-11-3-2-4-12-18)17(14-16-8-5-6-9-16)10-7-13-19(22)21(23)24-15;/h2-4,11-12,15-17,19-20H,5-10,13-14,22H2,1H3;1H/t15-,17+,19-,20-;/m0./s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride has a molecular weight of 381.94 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride is sourced from PubChem (CID 162323468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).