ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate

C13H25NO3 — CID 104696264

IUPACethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate
SMILESCCOC(=O)C(CC)NC1CCCCC1CO
InChIInChI=1S/C13H25NO3/c1-3-11(13(16)17-4-2)14-12-8-6-5-7-10(12)9-15/h10-12,14-15H,3-9H2,1-2H3
InChIKeyNSBQAYCOQXNWRH-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.47
Rot. Bonds6

About ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate

ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate (PubChem CID 104696264) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate
PubChem CID104696264
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate
SMILESCCOC(=O)C(CC)NC1CCCCC1CO
InChIInChI=1S/C13H25NO3/c1-3-11(13(16)17-4-2)14-12-8-6-5-7-10(12)9-15/h10-12,14-15H,3-9H2,1-2H3
InChIKeyNSBQAYCOQXNWRH-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2,3-dimethylcyclohexyl)amino]butanoate
CID 64667349
2-[[2-(hydroxymethyl)cyclopentyl]amino]hexanoic acid
CID 106362432
methyl 2-[(2-methylcyclohexyl)amino]butanoate
CID 115279491
3-amino-2-[[2-(hydroxymethyl)cyclopentyl]amino]propanoic acid
CID 106359984
ethyl 2-[(2-methylcycloheptyl)amino]pentanoate
CID 83040703
ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate
CID 64913476
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-3-methylpentanamide
CID 106361554
2-[(2-methylcyclohexyl)amino]butanamide
CID 62901176
2-[[2-(hydroxymethyl)cyclohexyl]amino]-N-propan-2-ylpropanamide
CID 106361170
[2-(ethoxyamino)cyclohexyl]methanol
CID 175246547
[2-(2-methylpentan-3-ylamino)cyclopentyl]methanol
CID 115723783
2-bromo-N-[2-(hydroxymethyl)cyclohexyl]butanamide
CID 106359886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate?
The IUPAC name of ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate (CID 104696264) is ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate.
What is the SMILES notation for ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate?
The canonical SMILES for ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate is CCOC(=O)C(CC)NC1CCCCC1CO.
What is the InChIKey of ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate?
The InChIKey is NSBQAYCOQXNWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-11(13(16)17-4-2)14-12-8-6-5-7-10(12)9-15/h10-12,14-15H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate?
ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate is sourced from PubChem (CID 104696264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).