[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride

C16H30ClNO5 — CID 161362279

IUPAC[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](N)COC[C@@H]1OC(=O)C(C)C.Cl
InChIInChI=1S/C16H29NO5.ClH/c1-5-6-7-12-11(4)21-16(19)13(17)8-20-9-14(12)22-15(18)10(2)3;/h10-14H,5-9,17H2,1-4H3;1H/t11-,12-,13-,14-;/m0./s1
InChIKeyIKRKCGHYSOOJEK-ZMNOQRQPSA-N
MW351.87 g/mol
LogP2.07
Rot. Bonds5

About [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride

[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride (PubChem CID 161362279) has the molecular formula C16H30ClNO5 and a molecular weight of 351.87 g/mol. Its IUPAC name is [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
PubChem CID161362279
Molecular FormulaC16H30ClNO5
Molecular Weight351.87 g/mol
Exact Mass351.18
IUPAC Name[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](N)COC[C@@H]1OC(=O)C(C)C.Cl
InChIInChI=1S/C16H29NO5.ClH/c1-5-6-7-12-11(4)21-16(19)13(17)8-20-9-14(12)22-15(18)10(2)3;/h10-14H,5-9,17H2,1-4H3;1H/t11-,12-,13-,14-;/m0./s1
InChIKeyIKRKCGHYSOOJEK-ZMNOQRQPSA-N
XLogP2.07
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
CID 123947886
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
[(3R,4S)-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 11137612
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
CID 153077461
[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 10801075
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653491
(3-oxo-2-pentylcyclopentyl) 2-methylpropanoate
CID 140557115
[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620652
[(2R,3S,6S,7R,8R)-3-amino-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
CID 53381130
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576

Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride?
The IUPAC name of [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride (CID 161362279) is [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride?
The canonical SMILES for [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride is CCCC[C@H]1[C@H](C)OC(=O)[C@@H](N)COC[C@@H]1OC(=O)C(C)C.Cl.
What is the InChIKey of [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride?
The InChIKey is IKRKCGHYSOOJEK-ZMNOQRQPSA-N. The full InChI is InChI=1S/C16H29NO5.ClH/c1-5-6-7-12-11(4)21-16(19)13(17)8-20-9-14(12)22-15(18)10(2)3;/h10-14H,5-9,17H2,1-4H3;1H/t11-,12-,13-,14-;/m0./s1.
What are the key properties of [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride?
[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride has a molecular weight of 351.87 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 161362279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).