tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate

C16H31NO4 — CID 6917568

IUPACtert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C16H31NO4/c1-10(2)13(17-14(20)21-16(6,7)8)11(18)9-12(19)15(3,4)5/h10-11,13,18H,9H2,1-8H3,(H,17,20)/t11-,13+/m1/s1
InChIKeyFADDUCSXLRXMSX-YPMHNXCESA-N
MW301.43 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate (PubChem CID 6917568) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate
PubChem CID6917568
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C16H31NO4/c1-10(2)13(17-14(20)21-16(6,7)8)11(18)9-12(19)15(3,4)5/h10-11,13,18H,9H2,1-8H3,(H,17,20)/t11-,13+/m1/s1
InChIKeyFADDUCSXLRXMSX-YPMHNXCESA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate with MolForge

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Related Compounds

methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
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tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
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tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
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tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
(2R,3S)-2-fluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130606798
tert-butyl N-[(1S,2S,3S)-1,2-dihydroxy-4-methyl-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 101346841
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
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tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
CID 144591557
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate (CID 6917568) is tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate?
The InChIKey is FADDUCSXLRXMSX-YPMHNXCESA-N. The full InChI is InChI=1S/C16H31NO4/c1-10(2)13(17-14(20)21-16(6,7)8)11(18)9-12(19)15(3,4)5/h10-11,13,18H,9H2,1-8H3,(H,17,20)/t11-,13+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate has a molecular weight of 301.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate is sourced from PubChem (CID 6917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).