ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate

C16H29NO3 — CID 79904131

IUPACethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate
SMILESCCOC(=O)CCCNC1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H29NO3/c1-2-19-15(18)7-6-11-17-14-8-12-20-16(13-14)9-4-3-5-10-16/h14,17H,2-13H2,1H3
InChIKeyQEITWRUDRURPKL-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate

ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate (PubChem CID 79904131) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate
PubChem CID79904131
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate
SMILESCCOC(=O)CCCNC1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H29NO3/c1-2-19-15(18)7-6-11-17-14-8-12-20-16(13-14)9-4-3-5-10-16/h14,17H,2-13H2,1H3
InChIKeyQEITWRUDRURPKL-UHFFFAOYSA-N
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-oxaspiro[4.5]decan-9-ylamino)acetate
CID 79895269
N-butyl-1-oxaspiro[5.5]undecan-4-amine
CID 79897622
2-(6-oxaspiro[4.5]decan-9-ylamino)ethylurea
CID 83120645
N-[3-(1-oxaspiro[5.5]undecan-4-ylamino)propyl]methanesulfonamide
CID 106336440
ethyl 4-(azepan-4-ylamino)butanoate
CID 103982256
N-(3-propoxypropyl)-5-oxaspiro[3.5]nonan-8-amine
CID 82941325
5-(1,9-dioxaspiro[5.5]undecan-4-ylamino)pentanamide
CID 106237589
methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoate
CID 79894913
N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine
CID 79899327
4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
CID 79894426
N-(2-butoxyethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895357
N'-(5-oxaspiro[3.5]nonan-8-yl)ethane-1,2-diamine
CID 79895111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate?
The IUPAC name of ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate (CID 79904131) is ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate?
The canonical SMILES for ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate is CCOC(=O)CCCNC1CCOC2(CCCCC2)C1.
What is the InChIKey of ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate?
The InChIKey is QEITWRUDRURPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-2-19-15(18)7-6-11-17-14-8-12-20-16(13-14)9-4-3-5-10-16/h14,17H,2-13H2,1H3.
What are the key properties of ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate?
ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate has a molecular weight of 283.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate is sourced from PubChem (CID 79904131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).