tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate

C17H25NO3 — CID 10859267

IUPACtert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
SMILESC=CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)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
InChIKeyMXAGNPTVINGWST-GJZGRUSLSA-N
MW291.39 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate (PubChem CID 10859267) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
PubChem CID10859267
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
SMILESC=CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)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
InChIKeyMXAGNPTVINGWST-GJZGRUSLSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate (CID 10859267) is tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate is C=CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate?
The InChIKey is MXAGNPTVINGWST-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-9-15(19)14(12-13-10-7-6-8-11-13)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-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.06, 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,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate is sourced from PubChem (CID 10859267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).