N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide

C20H31NO3 — CID 18583819

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCC1COC2(CCCCC2)O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO3/c22-18(19-9-14-6-15(10-19)8-16(7-14)11-19)21-12-17-13-23-20(24-17)4-2-1-3-5-20/h14-17H,1-13H2,(H,21,22)
InChIKeySDNJBRLTOHKLRX-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.39
Rot. Bonds3

About N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide (PubChem CID 18583819) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide
PubChem CID18583819
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCC1COC2(CCCCC2)O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO3/c22-18(19-9-14-6-15(10-19)8-16(7-14)11-19)21-12-17-13-23-20(24-17)4-2-1-3-5-20/h14-17H,1-13H2,(H,21,22)
InChIKeySDNJBRLTOHKLRX-UHFFFAOYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide (CID 18583819) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide is O=C(NCC1COC2(CCCCC2)O1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide?
The InChIKey is SDNJBRLTOHKLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c22-18(19-9-14-6-15(10-19)8-16(7-14)11-19)21-12-17-13-23-20(24-17)4-2-1-3-5-20/h14-17H,1-13H2,(H,21,22).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide has a molecular weight of 333.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 18583819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).