[(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate

C18H25NO5 — CID 87402129

IUPAC[(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate
SMILESCC(C)(C)O[C@@H](C(Cc1ccccc1)OC(N)=O)[C@@H]1OC[C@@H]2O[C@H]12
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-15(16-14-13(22-14)10-21-16)12(23-17(19)20)9-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3,(H2,19,20)/t12?,13-,14-,15-,16+/m0/s1
InChIKeyXPQWAPSCXMLUTR-NYGOIYDISA-N
MW335.40 g/mol
LogP2.04
Rot. Bonds6

About [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate

[(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate (PubChem CID 87402129) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate
PubChem CID87402129
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate
SMILESCC(C)(C)O[C@@H](C(Cc1ccccc1)OC(N)=O)[C@@H]1OC[C@@H]2O[C@H]12
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-15(16-14-13(22-14)10-21-16)12(23-17(19)20)9-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3,(H2,19,20)/t12?,13-,14-,15-,16+/m0/s1
InChIKeyXPQWAPSCXMLUTR-NYGOIYDISA-N
XLogP2.04
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate with MolForge

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Related Compounds

[(2R)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 87401434
[(1R)-1-[(1S,2R,5R)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-methoxy-3-phenylpropan-2-yl] carbamate
CID 87402008
[1-[(1R,2R,5R)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-(9H-fluoren-9-yl)-1-methoxypropan-2-yl] carbamate
CID 87402250
benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
CID 91510051
[(2S)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxyethyl] N-benzylcarbamate
CID 90986030
[(2R)-2-[(1S,2R,5R)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxyethyl] carbamate
CID 87480545
[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid
CID 87249176
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
3-benzyl-2,2-dimethyl-4-phenylbutanamide
CID 175211278
tert-butyl 2-[(1S)-1-amino-2-phenylethyl]-1,3-oxazinane-3-carboxylate
CID 58067181

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate?
The IUPAC name of [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate (CID 87402129) is [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate.
What is the SMILES notation for [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate?
The canonical SMILES for [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate is CC(C)(C)O[C@@H](C(Cc1ccccc1)OC(N)=O)[C@@H]1OC[C@@H]2O[C@H]12.
What is the InChIKey of [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate?
The InChIKey is XPQWAPSCXMLUTR-NYGOIYDISA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-15(16-14-13(22-14)10-21-16)12(23-17(19)20)9-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3,(H2,19,20)/t12?,13-,14-,15-,16+/m0/s1.
What are the key properties of [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate?
[(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate has a molecular weight of 335.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate is sourced from PubChem (CID 87402129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).