tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate

C17H25NO3 — CID 102420533

IUPACtert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
SMILESC=CC[C@H](O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-5-9-14(19)12-15(13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5-8,10-11,14-15,19H,1,9,12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyUFVQTHBJBSLFPG-GJZGRUSLSA-N
MW291.39 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate

tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate (PubChem CID 102420533) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
PubChem CID102420533
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
SMILESC=CC[C@H](O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-5-9-14(19)12-15(13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5-8,10-11,14-15,19H,1,9,12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyUFVQTHBJBSLFPG-GJZGRUSLSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate
CID 102420534
tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
tert-butyl N-(3-hydroxy-1,6-diphenylhexyl)carbamate
CID 19963746
tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
CID 101201428
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate (CID 102420533) is tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate is C=CC[C@H](O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate?
The InChIKey is UFVQTHBJBSLFPG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-9-14(19)12-15(13-10-7-6-8-11-13)18-16(20)21-17(2,3)4/h5-8,10-11,14-15,19H,1,9,12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate?
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate is sourced from PubChem (CID 102420533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).