ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate

C14H27NO3 — CID 175721784

IUPACethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(N)CC(OC(CC)CC)C1
InChIInChI=1S/C14H27NO3/c1-4-12(5-2)18-13-8-10(7-11(15)9-13)14(16)17-6-3/h10-13H,4-9,15H2,1-3H3
InChIKeyVUMADWMAVNEPRI-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.25
Rot. Bonds6

About ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate

ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate (PubChem CID 175721784) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate
PubChem CID175721784
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(N)CC(OC(CC)CC)C1
InChIInChI=1S/C14H27NO3/c1-4-12(5-2)18-13-8-10(7-11(15)9-13)14(16)17-6-3/h10-13H,4-9,15H2,1-3H3
InChIKeyVUMADWMAVNEPRI-UHFFFAOYSA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 3-(difluoromethoxymethyl)cyclobutane-1-carboxylate
CID 118062237
ethyl 6-aminobicyclo[3.2.0]heptane-3-carboxylate
CID 165451948
cis-ethyl (1R,3S)-3-aminocyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 86717536

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate (CID 175721784) is ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate is CCOC(=O)C1CC(N)CC(OC(CC)CC)C1.
What is the InChIKey of ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate?
The InChIKey is VUMADWMAVNEPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-12(5-2)18-13-8-10(7-11(15)9-13)14(16)17-6-3/h10-13H,4-9,15H2,1-3H3.
What are the key properties of ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate?
ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate has a molecular weight of 257.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-pentan-3-yloxycyclohexane-1-carboxylate is sourced from PubChem (CID 175721784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).