tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate

C17H25NO3 — CID 45073699

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

About tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate

tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate (PubChem CID 45073699) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
PubChem CID45073699
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
SMILESC=CCC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-5-6-12-14(19)15(13-10-8-7-9-11-13)18-16(20)21-17(2,3)4/h5,7-11,14-15,19H,1,6,12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyYNYLLPJHKQHRGL-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-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate
CID 139815169
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate (CID 45073699) is tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate is C=CCC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate?
The InChIKey is YNYLLPJHKQHRGL-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-6-12-14(19)15(13-10-8-7-9-11-13)18-16(20)21-17(2,3)4/h5,7-11,14-15,19H,1,6,12H2,2-4H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate?
tert-butyl N-[(1S,2S)-2-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,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate is sourced from PubChem (CID 45073699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).