(2S)-N-(1-adamantyl)-2-phenoxybutanamide

C20H27NO2 — CID 40579727

IUPAC(2S)-N-(1-adamantyl)-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2/c1-2-18(23-17-6-4-3-5-7-17)19(22)21-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-7,14-16,18H,2,8-13H2,1H3,(H,21,22)/t14?,15?,16?,18-,20?/m0/s1
InChIKeyFOHAFFYGSYMCOQ-LMFLDHGRSA-N
MW313.44 g/mol
LogP3.93
Rot. Bonds5

About (2S)-N-(1-adamantyl)-2-phenoxybutanamide

(2S)-N-(1-adamantyl)-2-phenoxybutanamide (PubChem CID 40579727) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-phenoxybutanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-phenoxybutanamide
PubChem CID40579727
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2S)-N-(1-adamantyl)-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO2/c1-2-18(23-17-6-4-3-5-7-17)19(22)21-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-7,14-16,18H,2,8-13H2,1H3,(H,21,22)/t14?,15?,16?,18-,20?/m0/s1
InChIKeyFOHAFFYGSYMCOQ-LMFLDHGRSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40584781
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 7555677
(2R)-N-(1-adamantylmethyl)-2-phenoxybutanamide
CID 8923558
1-(2-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
CID 81164696
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
2-methyl-3-(2-phenoxybutanoylamino)propanoic acid
CID 62676386
(2R)-2-phenoxy-N-pyrimidin-2-ylbutanamide
CID 873676
N-(2-methoxyethyl)-2-phenoxybutanamide
CID 2932914

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-phenoxybutanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-phenoxybutanamide (CID 40579727) is (2S)-N-(1-adamantyl)-2-phenoxybutanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-phenoxybutanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-phenoxybutanamide is CC[C@H](Oc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-phenoxybutanamide?
The InChIKey is FOHAFFYGSYMCOQ-LMFLDHGRSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-18(23-17-6-4-3-5-7-17)19(22)21-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-7,14-16,18H,2,8-13H2,1H3,(H,21,22)/t14?,15?,16?,18-,20?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-phenoxybutanamide?
(2S)-N-(1-adamantyl)-2-phenoxybutanamide has a molecular weight of 313.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-phenoxybutanamide is sourced from PubChem (CID 40579727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).