tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate

C18H29NO2 — CID 102586940

IUPACtert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-14(2)13-16(19-17(20)21-18(3,4)5)12-11-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,19,20)/t16-/m1/s1
InChIKeyKQBLGCQTKCIYFD-MRXNPFEDSA-N
MW291.44 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate

tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate (PubChem CID 102586940) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
PubChem CID102586940
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nametert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO2/c1-14(2)13-16(19-17(20)21-18(3,4)5)12-11-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,19,20)/t16-/m1/s1
InChIKeyKQBLGCQTKCIYFD-MRXNPFEDSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[1-[2-(hydroxymethyl)phenyl]-5-phenylpentan-3-yl]carbamate
CID 140983151
tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 130376708
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
tert-butyl N-[(3S)-1-(1,5-diphenylpentan-3-ylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-3-yl]carbamate
CID 130376694
tert-butyl N-[1-(furan-2-yl)-1-oxo-5-phenylpentan-3-yl]carbamate
CID 11024352
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate (CID 102586940) is tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate is CC(C)C[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate?
The InChIKey is KQBLGCQTKCIYFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14(2)13-16(19-17(20)21-18(3,4)5)12-11-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3,(H,19,20)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate?
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate has a molecular weight of 291.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate is sourced from PubChem (CID 102586940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).