[3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate

C20H31NO3 — CID 22883940

IUPAC[3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cccc([C@@H]2CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C20H31NO3/c1-15(2)14-23-20(22)24-18-10-7-9-16(12-18)19-11-6-5-8-17(19)13-21(3)4/h7,9-10,12,15,17,19H,5-6,8,11,13-14H2,1-4H3/t17-,19+/m1/s1
InChIKeyASAQDHKNFGQZON-MJGOQNOKSA-N
MW333.47 g/mol
LogP4.69
Rot. Bonds6

About [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate

[3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate (PubChem CID 22883940) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate
PubChem CID22883940
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)Oc1cccc([C@@H]2CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C20H31NO3/c1-15(2)14-23-20(22)24-18-10-7-9-16(12-18)19-11-6-5-8-17(19)13-21(3)4/h7,9-10,12,15,17,19H,5-6,8,11,13-14H2,1-4H3/t17-,19+/m1/s1
InChIKeyASAQDHKNFGQZON-MJGOQNOKSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid
CID 67132875
1-[(1S,2R)-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine;hydrochloride
CID 22883942
3-[(1S,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol
CID 161332431
3-[2-[(dimethylamino)methyl]cyclohexyl]phenol;methoxymethane;propane
CID 142251041
[2-(3-methoxyphenyl)cyclohexyl]methanamine
CID 10443420
cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
CID 142655738
2-(3-propan-2-yloxyphenyl)cyclopentan-1-ol
CID 2759478
[3-(2-methylpropoxycarbonylamino)phenyl] N-cyclohexyl-N-methylcarbamate
CID 70477318
[(1R,2R)-2-(3-methoxyphenyl)cyclohexyl]methanamine;N-methylmethanamine
CID 69422945
1-[(1R,2S)-2-(5-methoxy-3-pyridinyl)cyclooctyl]-N,N-dimethylmethanamine
CID 69223517
N-[[4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 46071697
[2-(3-cyclopropyloxyphenyl)cycloheptyl]methanamine
CID 114523516

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate?
The IUPAC name of [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate (CID 22883940) is [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate.
What is the SMILES notation for [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate?
The canonical SMILES for [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate is CC(C)COC(=O)Oc1cccc([C@@H]2CCCC[C@@H]2CN(C)C)c1.
What is the InChIKey of [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate?
The InChIKey is ASAQDHKNFGQZON-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15(2)14-23-20(22)24-18-10-7-9-16(12-18)19-11-6-5-8-17(19)13-21(3)4/h7,9-10,12,15,17,19H,5-6,8,11,13-14H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate?
[3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate has a molecular weight of 333.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate is sourced from PubChem (CID 22883940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).