[3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate

C22H27NO4 — CID 87513613

IUPAC[3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate
SMILESCC(C)(C)C(Cc1ccc(OCc2ccccc2)cc1)(OC(N)=O)C1CO1
InChIInChI=1S/C22H27NO4/c1-21(2,3)22(19-15-26-19,27-20(23)24)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,23,24)
InChIKeyZXJWCDZXDDJYBL-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.09
Rot. Bonds7

About [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate

[3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate (PubChem CID 87513613) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate
PubChem CID87513613
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate
SMILESCC(C)(C)C(Cc1ccc(OCc2ccccc2)cc1)(OC(N)=O)C1CO1
InChIInChI=1S/C22H27NO4/c1-21(2,3)22(19-15-26-19,27-20(23)24)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,23,24)
InChIKeyZXJWCDZXDDJYBL-UHFFFAOYSA-N
XLogP4.09
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
N'-[2-methyl-1-(4-phenylmethoxyphenyl)propan-2-yl]propanediamide;hydrochloride
CID 70068669
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
(1R)-1-amino-3-methyl-3-phenyl-4-(4-phenylmethoxyphenyl)butan-1-ol
CID 67673733
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
2-(4-phenylmethoxyphenoxy)ethyl carbamate
CID 175203951
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276
(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 142389029
2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetamide
CID 139613624
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate?
The IUPAC name of [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate (CID 87513613) is [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate.
What is the SMILES notation for [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate?
The canonical SMILES for [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate is CC(C)(C)C(Cc1ccc(OCc2ccccc2)cc1)(OC(N)=O)C1CO1.
What is the InChIKey of [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate?
The InChIKey is ZXJWCDZXDDJYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-21(2,3)22(19-15-26-19,27-20(23)24)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H2,23,24).
What are the key properties of [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate?
[3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate has a molecular weight of 369.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate is sourced from PubChem (CID 87513613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).