methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate

C15H29NO3 — CID 162510385

IUPACmethyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC1CCC(CCCCO)CC1
InChIInChI=1S/C15H29NO3/c1-15(2,14(18)19-3)16-13-9-7-12(8-10-13)6-4-5-11-17/h12-13,16-17H,4-11H2,1-3H3
InChIKeyFDUFPENRZNRVIC-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.25
Rot. Bonds7

About methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate

methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate (PubChem CID 162510385) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate
PubChem CID162510385
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Namemethyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC1CCC(CCCCO)CC1
InChIInChI=1S/C15H29NO3/c1-15(2,14(18)19-3)16-13-9-7-12(8-10-13)6-4-5-11-17/h12-13,16-17H,4-11H2,1-3H3
InChIKeyFDUFPENRZNRVIC-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate (CID 162510385) is methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC1CCC(CCCCO)CC1.
What is the InChIKey of methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate?
The InChIKey is FDUFPENRZNRVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-15(2,14(18)19-3)16-13-9-7-12(8-10-13)6-4-5-11-17/h12-13,16-17H,4-11H2,1-3H3.
What are the key properties of methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate?
methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate has a molecular weight of 271.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-hydroxybutyl)cyclohexyl]amino]-2-methylpropanoate is sourced from PubChem (CID 162510385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).