[(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate

C14H20ClNO4 — CID 175407128

IUPAC[(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
SMILESCOCOC[C@H](C)C[C@@H](OC(N)=O)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO4/c1-10(8-19-9-18-2)7-13(20-14(16)17)11-5-3-4-6-12(11)15/h3-6,10,13H,7-9H2,1-2H3,(H2,16,17)/t10-,13-/m1/s1
InChIKeyKMHAWRBJWJIZFJ-ZWNOBZJWSA-N
MW301.77 g/mol
LogP3.12
Rot. Bonds8

About [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate

[(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate (PubChem CID 175407128) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate.

Molecular Properties

Compound Name[(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
PubChem CID175407128
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name[(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
SMILESCOCOC[C@H](C)C[C@@H](OC(N)=O)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO4/c1-10(8-19-9-18-2)7-13(20-14(16)17)11-5-3-4-6-12(11)15/h3-6,10,13H,7-9H2,1-2H3,(H2,16,17)/t10-,13-/m1/s1
InChIKeyKMHAWRBJWJIZFJ-ZWNOBZJWSA-N
XLogP3.12
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(2,4-dichlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate
CID 175407200
[2-carbamoyloxy-2-(2-chlorophenyl)ethoxy]carbonylazanium
CID 147632611
1-(2-chlorophenyl)-2-(methoxymethoxy)ethanamine
CID 89348696
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
carbamoyl N-[2-carbamoyloxy-2-(2-chlorophenyl)ethyl]carbamate
CID 23292412
[(1S,2S)-1-(2-chlorophenyl)-2-hydroxypropyl] carbamate
CID 68641294
[(2R)-2-acetyloxy-2-(2-chlorophenyl)ethyl] acetate
CID 53355739
[2-(2-chlorophenyl)-3-hydroxybutyl] carbamate
CID 174774368
methyl 2-(2-chlorophenyl)-3-methoxypropanoate
CID 117244467
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
[(1R)-2-amino-1-(2,3-dichlorophenyl)ethyl] carbamate
CID 124560204
[(1R)-1-(2-chlorophenyl)-2-(1,3-dihydrotetrazol-2-yl)ethyl] carbamate
CID 142378040

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
The IUPAC name of [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate (CID 175407128) is [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate.
What is the SMILES notation for [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
The canonical SMILES for [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate is COCOC[C@H](C)C[C@@H](OC(N)=O)c1ccccc1Cl.
What is the InChIKey of [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
The InChIKey is KMHAWRBJWJIZFJ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-10(8-19-9-18-2)7-13(20-14(16)17)11-5-3-4-6-12(11)15/h3-6,10,13H,7-9H2,1-2H3,(H2,16,17)/t10-,13-/m1/s1.
What are the key properties of [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate?
[(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate has a molecular weight of 301.77 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-(2-chlorophenyl)-4-(methoxymethoxy)-3-methylbutyl] carbamate is sourced from PubChem (CID 175407128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).