(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one

C19H29NO2 — CID 101045284

IUPAC(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C19H29NO2/c1-19(2,3)16-9-10-18(22)20(13-11-16)14-12-17(21)15-7-5-4-6-8-15/h4-8,16-17,21H,9-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyMVMSCOCGNRPFBP-IAGOWNOFSA-N
MW303.45 g/mol
LogP3.78
Rot. Bonds4

About (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one

(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one (PubChem CID 101045284) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
PubChem CID101045284
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C19H29NO2/c1-19(2,3)16-9-10-18(22)20(13-11-16)14-12-17(21)15-7-5-4-6-8-15/h4-8,16-17,21H,9-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyMVMSCOCGNRPFBP-IAGOWNOFSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-tert-butyl-1-[(2S)-2-hydroxy-2-phenylethyl]azepan-2-one
CID 101253981
1-(3-hydroxy-3-phenylpropyl)azocan-2-one
CID 116693124
(5S)-5-tert-butyl-1-[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methyl]azepan-2-one
CID 139119808
5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one
CID 79569324
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
4-amino-1-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168698960
2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 116693206
4-(aminomethyl)-1-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168658985
(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789471
N-(3-hydroxy-3-phenylpropyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 111471868
(5R)-5-tert-butyl-1-[(2R)-3-hydroxy-2-(4-nitrophenyl)propyl]azepan-2-one
CID 101268007
1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-1-ol
CID 15788976

Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one (CID 101045284) is (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one is CC(C)(C)[C@@H]1CCC(=O)N(CC[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one?
The InChIKey is MVMSCOCGNRPFBP-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H29NO2/c1-19(2,3)16-9-10-18(22)20(13-11-16)14-12-17(21)15-7-5-4-6-8-15/h4-8,16-17,21H,9-14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one?
(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one has a molecular weight of 303.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one is sourced from PubChem (CID 101045284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).