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

C14H27NO4 — CID 174500311

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CNCC(O)O
InChIInChI=1S/C14H27NO4/c1-9(2)11-5-4-10(3)6-12(11)19-14(18)8-15-7-13(16)17/h9-13,15-17H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyZNDRFIXDQSDGSV-GRYCIOLGSA-N
MW273.37 g/mol
LogP0.89
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate (PubChem CID 174500311) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate
PubChem CID174500311
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CNCC(O)O
InChIInChI=1S/C14H27NO4/c1-9(2)11-5-4-10(3)6-12(11)19-14(18)8-15-7-13(16)17/h9-13,15-17H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyZNDRFIXDQSDGSV-GRYCIOLGSA-N
XLogP0.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
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
(5-methyl-2-propan-2-ylcyclohexyl) 2-(cyclopropanecarbonylamino)acetate
CID 56801030
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate (CID 174500311) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CNCC(O)O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate?
The InChIKey is ZNDRFIXDQSDGSV-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H27NO4/c1-9(2)11-5-4-10(3)6-12(11)19-14(18)8-15-7-13(16)17/h9-13,15-17H,4-8H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate has a molecular weight of 273.37 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate is sourced from PubChem (CID 174500311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).