cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate

C17H25NO2 — CID 167456642

IUPACcis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](Nc2ccccc2C(C)C)C1
InChIInChI=1S/C17H25NO2/c1-12(2)15-9-4-5-10-16(15)18-14-8-6-7-13(11-14)17(19)20-3/h4-5,9-10,12-14,18H,6-8,11H2,1-3H3/t13-,14+/m1/s1
InChIKeySGWPRSFHILZPIN-KGLIPLIRSA-N
MW275.39 g/mol
LogP3.95
Rot. Bonds4

About cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate

cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate (PubChem CID 167456642) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
PubChem CID167456642
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namecis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](Nc2ccccc2C(C)C)C1
InChIInChI=1S/C17H25NO2/c1-12(2)15-9-4-5-10-16(15)18-14-8-6-7-13(11-14)17(19)20-3/h4-5,9-10,12-14,18H,6-8,11H2,1-3H3/t13-,14+/m1/s1
InChIKeySGWPRSFHILZPIN-KGLIPLIRSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate
CID 167457139
2-propan-2-yl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447773
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
ethyl 3-(2-fluoroanilino)cyclohexane-1-carboxylate
CID 68598367
2-propan-2-yl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419203
1-(3-methylcyclohexyl)-3-(2-propan-2-ylphenyl)urea
CID 47032083
4-(2-propan-2-ylanilino)azepan-2-one
CID 63903139
N-(2-propan-2-ylphenyl)piperidin-4-amine
CID 61016047
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
2-(2-propan-2-ylanilino)cyclohexan-1-ol
CID 60885259
methyl 3-(1-cyclopropylethylamino)cyclohexane-1-carboxylate
CID 104628481

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate (CID 167456642) is cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H](Nc2ccccc2C(C)C)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate?
The InChIKey is SGWPRSFHILZPIN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)15-9-4-5-10-16(15)18-14-8-6-7-13(11-14)17(19)20-3/h4-5,9-10,12-14,18H,6-8,11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate?
cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-(2-propan-2-ylanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 167456642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).