tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate

C18H29NO3 — CID 59324588

IUPACtert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate
SMILESCCCCC(O)(c1ccccc1)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-6-7-13-18(21,15-11-9-8-10-12-15)14(2)19-16(20)22-17(3,4)5/h8-12,14,21H,6-7,13H2,1-5H3,(H,19,20)/t14-,18?/m0/s1
InChIKeyDGZJKPAERFWOFO-PIVQAISJSA-N
MW307.43 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate (PubChem CID 59324588) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate
PubChem CID59324588
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate
SMILESCCCCC(O)(c1ccccc1)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO3/c1-6-7-13-18(21,15-11-9-8-10-12-15)14(2)19-16(20)22-17(3,4)5/h8-12,14,21H,6-7,13H2,1-5H3,(H,19,20)/t14-,18?/m0/s1
InChIKeyDGZJKPAERFWOFO-PIVQAISJSA-N
XLogP3.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(3-butyl-3-hydroxy-1-phenylheptan-2-yl)carbamate
CID 174995106
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
CID 10286488
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
CID 106508166
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
tert-butyl N-[2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 110415926
tert-butyl N-[3-(pentylamino)-1-phenylpropyl]carbamate
CID 107256600
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
tert-butyl N-[1-[methyl(diphenyl)silyl]pentyl]carbamate
CID 12045291
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate (CID 59324588) is tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate is CCCCC(O)(c1ccccc1)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate?
The InChIKey is DGZJKPAERFWOFO-PIVQAISJSA-N. The full InChI is InChI=1S/C18H29NO3/c1-6-7-13-18(21,15-11-9-8-10-12-15)14(2)19-16(20)22-17(3,4)5/h8-12,14,21H,6-7,13H2,1-5H3,(H,19,20)/t14-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate?
tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate has a molecular weight of 307.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate is sourced from PubChem (CID 59324588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).