tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate

C16H23NO3 — CID 10446218

IUPACtert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate
SMILESC=CC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-5-9-13(18)14(12-10-7-6-8-11-12)17-15(19)20-16(2,3)4/h5-8,10-11,13-14,18H,1,9H2,2-4H3,(H,17,19)/t13-,14-/m0/s1
InChIKeyYOPQYQAQJVYQLO-KBPBESRZSA-N
MW277.36 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate

tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate (PubChem CID 10446218) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate
PubChem CID10446218
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate
SMILESC=CC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-5-9-13(18)14(12-10-7-6-8-11-12)17-15(19)20-16(2,3)4/h5-8,10-11,13-14,18H,1,9H2,2-4H3,(H,17,19)/t13-,14-/m0/s1
InChIKeyYOPQYQAQJVYQLO-KBPBESRZSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.19
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-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate (CID 10446218) is tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate is C=CC[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-phenylpent-4-enyl]carbamate?
The InChIKey is YOPQYQAQJVYQLO-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-9-13(18)14(12-10-7-6-8-11-12)17-15(19)20-16(2,3)4/h5-8,10-11,13-14,18H,1,9H2,2-4H3,(H,17,19)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate?
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylpent-4-enyl]carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.19, 5 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-phenylpent-4-enyl]carbamate is sourced from PubChem (CID 10446218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).