(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride

C14H25Cl2NO3 — CID 89183833

IUPAC(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride
SMILESCC(C)C1CC([C@@H](N)C[C@H](C(=O)Cl)C(C)C)OC1=O.Cl
InChIInChI=1S/C14H24ClNO3.ClH/c1-7(2)9(13(15)17)5-11(16)12-6-10(8(3)4)14(18)19-12;/h7-12H,5-6,16H2,1-4H3;1H/t9-,10?,11-,12?;/m0./s1
InChIKeyKORGIEZORBHYMP-MNGDQHHMSA-N
MW326.26 g/mol
LogP2.75
Rot. Bonds6

About (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride

(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride (PubChem CID 89183833) has the molecular formula C14H25Cl2NO3 and a molecular weight of 326.26 g/mol. Its IUPAC name is (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride
PubChem CID89183833
Molecular FormulaC14H25Cl2NO3
Molecular Weight326.26 g/mol
Exact Mass325.12
IUPAC Name(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride
SMILESCC(C)C1CC([C@@H](N)C[C@H](C(=O)Cl)C(C)C)OC1=O.Cl
InChIInChI=1S/C14H24ClNO3.ClH/c1-7(2)9(13(15)17)5-11(16)12-6-10(8(3)4)14(18)19-12;/h7-12H,5-6,16H2,1-4H3;1H/t9-,10?,11-,12?;/m0./s1
InChIKeyKORGIEZORBHYMP-MNGDQHHMSA-N
XLogP2.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 59546447
(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 66645583
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
2-methylpropoxycarbonyl (2S,4R)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 59426808
5-oxo-4-propan-2-yloxolane-2-carbonyl chloride
CID 72800701
(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
CID 145469363
(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
CID 10399353
(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 22874084
(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 54012070
(3S,5S)-5-[(1R)-2-cyclohexyl-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 14411946
[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate
CID 10402092
5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-yloxolan-2-one
CID 75984396

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride?
The IUPAC name of (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride (CID 89183833) is (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride.
What is the SMILES notation for (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride?
The canonical SMILES for (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride is CC(C)C1CC([C@@H](N)C[C@H](C(=O)Cl)C(C)C)OC1=O.Cl.
What is the InChIKey of (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride?
The InChIKey is KORGIEZORBHYMP-MNGDQHHMSA-N. The full InChI is InChI=1S/C14H24ClNO3.ClH/c1-7(2)9(13(15)17)5-11(16)12-6-10(8(3)4)14(18)19-12;/h7-12H,5-6,16H2,1-4H3;1H/t9-,10?,11-,12?;/m0./s1.
What are the key properties of (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride?
(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride has a molecular weight of 326.26 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride is sourced from PubChem (CID 89183833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).