methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate

C20H39NO2 — CID 57160664

IUPACmethyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
SMILESCCCCCC[C@H]1CCC[C@H](N)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H39NO2/c1-3-4-5-8-12-17-13-11-15-19(21)18(17)14-9-6-7-10-16-20(22)23-2/h17-19H,3-16,21H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyTYZRSHPDEPZIPE-OTWHNJEPSA-N
MW325.54 g/mol
LogP5.21
Rot. Bonds12

About methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate

methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate (PubChem CID 57160664) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
PubChem CID57160664
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Namemethyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
SMILESCCCCCC[C@H]1CCC[C@H](N)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H39NO2/c1-3-4-5-8-12-17-13-11-15-19(21)18(17)14-9-6-7-10-16-20(22)23-2/h17-19H,3-16,21H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyTYZRSHPDEPZIPE-OTWHNJEPSA-N
XLogP5.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate (CID 57160664) is methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate is CCCCCC[C@H]1CCC[C@H](N)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate?
The InChIKey is TYZRSHPDEPZIPE-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H39NO2/c1-3-4-5-8-12-17-13-11-15-19(21)18(17)14-9-6-7-10-16-20(22)23-2/h17-19H,3-16,21H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate?
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate has a molecular weight of 325.54 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate is sourced from PubChem (CID 57160664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).