methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate

C14H28N2O3 — CID 59476404

IUPACmethyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCCN(CC)CC[C@H](NC(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-7-16(8-2)10-9-11(15-13(18)19-6)12(17)14(3,4)5/h11H,7-10H2,1-6H3,(H,15,18)/t11-/m0/s1
InChIKeyYXIKNNXWLYGBBK-NSHDSACASA-N
MW272.39 g/mol
LogP2.06
Rot. Bonds7

About methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate

methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate (PubChem CID 59476404) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate
PubChem CID59476404
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Namemethyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate
SMILESCCN(CC)CC[C@H](NC(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-7-16(8-2)10-9-11(15-13(18)19-6)12(17)14(3,4)5/h11H,7-10H2,1-6H3,(H,15,18)/t11-/m0/s1
InChIKeyYXIKNNXWLYGBBK-NSHDSACASA-N
XLogP2.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088
methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
CID 158339082
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
tert-butyl N-(2,2,10,10-tetramethyl-3-oxoundecan-4-yl)carbamate
CID 158175189
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 23649998
methyl 2-[bis[2-(diethylamino)ethyl]amino]acetate
CID 142240195
methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59450089
methyl 2-(ethylamino)-4-[ethyl(2,2,2-trifluoroethyl)amino]butanoate
CID 63053198
methyl 4-[butyl(ethyl)amino]-2-(methylamino)butanoate
CID 63028145

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate (CID 59476404) is methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate is CCN(CC)CC[C@H](NC(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
The InChIKey is YXIKNNXWLYGBBK-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N2O3/c1-7-16(8-2)10-9-11(15-13(18)19-6)12(17)14(3,4)5/h11H,7-10H2,1-6H3,(H,15,18)/t11-/m0/s1.
What are the key properties of methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate?
methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate is sourced from PubChem (CID 59476404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).