(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate

C20H31NO2 — CID 70259462

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CN[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C20H31NO2/c1-14(2)18-11-10-15(3)12-19(18)23-20(22)13-21-16(4)17-8-6-5-7-9-17/h5-9,14-16,18-19,21H,10-13H2,1-4H3/t15?,16-,18?,19?/m0/s1
InChIKeyRMOCNWDYTAVXGF-WZNLIARSSA-N
MW317.47 g/mol
LogP4.34
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate (PubChem CID 70259462) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
PubChem CID70259462
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CN[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C20H31NO2/c1-14(2)18-11-10-15(3)12-19(18)23-20(22)13-21-16(4)17-8-6-5-7-9-17/h5-9,14-16,18-19,21H,10-13H2,1-4H3/t15?,16-,18?,19?/m0/s1
InChIKeyRMOCNWDYTAVXGF-WZNLIARSSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 129275336

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate (CID 70259462) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate is CC1CCC(C(C)C)C(OC(=O)CN[C@@H](C)c2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate?
The InChIKey is RMOCNWDYTAVXGF-WZNLIARSSA-N. The full InChI is InChI=1S/C20H31NO2/c1-14(2)18-11-10-15(3)12-19(18)23-20(22)13-21-16(4)17-8-6-5-7-9-17/h5-9,14-16,18-19,21H,10-13H2,1-4H3/t15?,16-,18?,19?/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate has a molecular weight of 317.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 70259462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).