[3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate

C16H24ClNO4 — CID 123237058

IUPAC[3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate
SMILESCOCOC(c1ccccc1Cl)C(C)COC(=O)NC(C)C
InChIInChI=1S/C16H24ClNO4/c1-11(2)18-16(19)21-9-12(3)15(22-10-20-4)13-7-5-6-8-14(13)17/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)
InChIKeyRCOJRQZCTOZRAC-UHFFFAOYSA-N
MW329.82 g/mol
LogP3.77
Rot. Bonds8

About [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate

[3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate (PubChem CID 123237058) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate
PubChem CID123237058
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name[3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate
SMILESCOCOC(c1ccccc1Cl)C(C)COC(=O)NC(C)C
InChIInChI=1S/C16H24ClNO4/c1-11(2)18-16(19)21-9-12(3)15(22-10-20-4)13-7-5-6-8-14(13)17/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19)
InChIKeyRCOJRQZCTOZRAC-UHFFFAOYSA-N
XLogP3.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-ol
CID 147232320
(1S,2S)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-ol
CID 137375754
[1-(2-chlorophenyl)-2-hydroxypropyl] N-propan-2-ylcarbamate
CID 56596269
[(1R)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] N-propan-2-ylcarbamate
CID 144705888
1-[(1R,2R)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-yl]oxy-N-methylethenamine
CID 90433394
[(1R,2R)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-yl] 2-cyclopropylacetate
CID 149458940
[(2R)-2-amino-2-phenylethyl] N-propan-2-ylcarbamate
CID 58681193
methyl 2-(2-chlorophenyl)-3-methoxypropanoate
CID 117244467
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate
CID 10334039
2,2,2-trifluoroethyl N-[1-(2-chlorophenyl)ethyl]carbamate
CID 65173391
1-(2-chlorophenyl)-2-(methoxymethoxy)ethanamine
CID 89348696

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate?
The IUPAC name of [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate (CID 123237058) is [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate?
The canonical SMILES for [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate is COCOC(c1ccccc1Cl)C(C)COC(=O)NC(C)C.
What is the InChIKey of [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate?
The InChIKey is RCOJRQZCTOZRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO4/c1-11(2)18-16(19)21-9-12(3)15(22-10-20-4)13-7-5-6-8-14(13)17/h5-8,11-12,15H,9-10H2,1-4H3,(H,18,19).
What are the key properties of [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate?
[3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate has a molecular weight of 329.82 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-3-(methoxymethoxy)-2-methylpropyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 123237058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).