ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate

C13H25NO3 — CID 64913476

IUPACethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCC1CCCCC1O
InChIInChI=1S/C13H25NO3/c1-3-11(13(16)17-4-2)14-9-10-7-5-6-8-12(10)15/h10-12,14-15H,3-9H2,1-2H3
InChIKeyCKDDJSIFIPTZPV-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.47
Rot. Bonds6

About ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate

ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate (PubChem CID 64913476) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate
PubChem CID64913476
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCC1CCCCC1O
InChIInChI=1S/C13H25NO3/c1-3-11(13(16)17-4-2)14-9-10-7-5-6-8-12(10)15/h10-12,14-15H,3-9H2,1-2H3
InChIKeyCKDDJSIFIPTZPV-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

methyl 2-[(2-hydroxycyclohexyl)methylamino]hexanoate
CID 103254108
2-[(2-hydroxycyclohexyl)methylamino]pentanoic acid
CID 83040701
methyl 2-[(2-hydroxycyclopentyl)methylamino]hexanoate
CID 103255155
ethyl 2-(thian-2-ylmethylamino)butanoate
CID 80601085
2-[(2-hydroxycyclohexyl)methylamino]-3-methoxypropanoic acid
CID 103254110
ethyl 2-(oxan-4-ylmethylamino)butanoate
CID 64670157
ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
CID 81039682
ethyl 2-[(2-cyclopropyl-2-hydroxyethyl)amino]butanoate
CID 64668765
ethyl 2-[[2-(hydroxymethyl)cyclohexyl]amino]butanoate
CID 104696264
2-[(pentan-2-ylamino)methyl]cyclohexan-1-ol
CID 64927417
N-butyl-2-[(2-hydroxycyclohexyl)methylamino]propanamide
CID 64913889
2-[(propan-2-ylamino)methyl]cyclopentan-1-ol
CID 13133892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate?
The IUPAC name of ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate (CID 64913476) is ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate.
What is the SMILES notation for ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate?
The canonical SMILES for ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate is CCOC(=O)C(CC)NCC1CCCCC1O.
What is the InChIKey of ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate?
The InChIKey is CKDDJSIFIPTZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-11(13(16)17-4-2)14-9-10-7-5-6-8-12(10)15/h10-12,14-15H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate?
ethyl 2-[(2-hydroxycyclohexyl)methylamino]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-hydroxycyclohexyl)methylamino]butanoate is sourced from PubChem (CID 64913476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).