tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate

C16H31NO4 — CID 88862972

IUPACtert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(C)(C)CO
InChIInChI=1S/C16H31NO4/c1-11(2)13(17-14(20)21-15(3,4)5)12(19)8-9-16(6,7)10-18/h11,13,18H,8-10H2,1-7H3,(H,17,20)/t13-/m0/s1
InChIKeyCHSFVAAAJFJXQK-ZDUSSCGKSA-N
MW301.43 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate

tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate (PubChem CID 88862972) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
PubChem CID88862972
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(C)(C)CO
InChIInChI=1S/C16H31NO4/c1-11(2)13(17-14(20)21-15(3,4)5)12(19)8-9-16(6,7)10-18/h11,13,18H,8-10H2,1-7H3,(H,17,20)/t13-/m0/s1
InChIKeyCHSFVAAAJFJXQK-ZDUSSCGKSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
tert-butyl N-(4-methyl-1-methylsulfinyl-2-oxopentan-3-yl)carbamate
CID 72673259
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[13-(3-aminopropylamino)-2-methyl-4-oxotridecan-3-yl]carbamate
CID 58260199
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate (CID 88862972) is tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(C)(C)CO.
What is the InChIKey of tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate?
The InChIKey is CHSFVAAAJFJXQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H31NO4/c1-11(2)13(17-14(20)21-15(3,4)5)12(19)8-9-16(6,7)10-18/h11,13,18H,8-10H2,1-7H3,(H,17,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate?
tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate has a molecular weight of 301.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8-hydroxy-2,7,7-trimethyl-4-oxooctan-3-yl]carbamate is sourced from PubChem (CID 88862972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).