[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid

C15H17F2NO4 — CID 87249176

IUPAC[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid
SMILESO=C(O)NC[C@@H]([C@H]1OC[C@@H]2O[C@H]12)C(F)(F)Cc1ccccc1
InChIInChI=1S/C15H17F2NO4/c16-15(17,6-9-4-2-1-3-5-9)10(7-18-14(19)20)12-13-11(22-13)8-21-12/h1-5,10-13,18H,6-8H2,(H,19,20)/t10-,11-,12+,13-/m0/s1
InChIKeyGPQQSWNPXKANJT-RVMXOQNASA-N
MW313.30 g/mol
LogP1.91
Rot. Bonds6

About [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid

[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid (PubChem CID 87249176) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid
PubChem CID87249176
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid
SMILESO=C(O)NC[C@@H]([C@H]1OC[C@@H]2O[C@H]12)C(F)(F)Cc1ccccc1
InChIInChI=1S/C15H17F2NO4/c16-15(17,6-9-4-2-1-3-5-9)10(7-18-14(19)20)12-13-11(22-13)8-21-12/h1-5,10-13,18H,6-8H2,(H,19,20)/t10-,11-,12+,13-/m0/s1
InChIKeyGPQQSWNPXKANJT-RVMXOQNASA-N
XLogP1.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid?
The IUPAC name of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid (CID 87249176) is [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid?
The canonical SMILES for [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid is O=C(O)NC[C@@H]([C@H]1OC[C@@H]2O[C@H]12)C(F)(F)Cc1ccccc1.
What is the InChIKey of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid?
The InChIKey is GPQQSWNPXKANJT-RVMXOQNASA-N. The full InChI is InChI=1S/C15H17F2NO4/c16-15(17,6-9-4-2-1-3-5-9)10(7-18-14(19)20)12-13-11(22-13)8-21-12/h1-5,10-13,18H,6-8H2,(H,19,20)/t10-,11-,12+,13-/m0/s1.
What are the key properties of [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid?
[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid has a molecular weight of 313.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid is sourced from PubChem (CID 87249176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).