[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate

C13H25NO2 — CID 153428354

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1COC(=O)CN
InChIInChI=1S/C13H25NO2/c1-9(2)12-5-4-10(3)6-11(12)8-16-13(15)7-14/h9-12H,4-8,14H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyHEMHISLTUVYZPT-WOPDTQHZSA-N
MW227.35 g/mol
LogP2.20
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate (PubChem CID 153428354) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
PubChem CID153428354
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1COC(=O)CN
InChIInChI=1S/C13H25NO2/c1-9(2)12-5-4-10(3)6-11(12)8-16-13(15)7-14/h9-12H,4-8,14H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyHEMHISLTUVYZPT-WOPDTQHZSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
(1S,2S,4S)-2-ethyl-4-methyl-1-propan-2-ylcyclohexane
CID 166124501
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067
2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate
CID 87523406
2-(bromomethyl)-4-methyl-1-propan-2-ylcyclohexane
CID 66471064
2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone
CID 142058676
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate (CID 153428354) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1COC(=O)CN.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate?
The InChIKey is HEMHISLTUVYZPT-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)12-5-4-10(3)6-11(12)8-16-13(15)7-14/h9-12H,4-8,14H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate has a molecular weight of 227.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate is sourced from PubChem (CID 153428354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).