(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one

C19H28N2O2 — CID 11220816

IUPAC(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
SMILESCC(C)[C@H]1[C@@H](OCc2ccccc2)C(=O)N1N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C19H28N2O2/c1-13(2)17-18(23-12-16-8-6-5-7-9-16)19(22)21(17)20-14(3)10-11-15(20)4/h5-9,13-15,17-18H,10-12H2,1-4H3/t14-,15-,17+,18-/m1/s1
InChIKeyLOBZAPRBSKNXHR-XYVMCAHJSA-N
MW316.44 g/mol
LogP3.23
Rot. Bonds5

About (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one

(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one (PubChem CID 11220816) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
PubChem CID11220816
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one
SMILESCC(C)[C@H]1[C@@H](OCc2ccccc2)C(=O)N1N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C19H28N2O2/c1-13(2)17-18(23-12-16-8-6-5-7-9-16)19(22)21(17)20-14(3)10-11-15(20)4/h5-9,13-15,17-18H,10-12H2,1-4H3/t14-,15-,17+,18-/m1/s1
InChIKeyLOBZAPRBSKNXHR-XYVMCAHJSA-N
XLogP3.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(benzyloxy)propanoyl]pyrrolidine
CID 10879038
1-Tert-butyl-4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-2-pyrrolidinone
CID 70757419
3-(Benzyloxy)-1-cyclobutanecarbonylpyrrolidine
CID 124072651
(3S,4S)-4-(2-chloropropan-2-yl)-1-cyclohexyl-3-phenylmethoxyazetidin-2-one
CID 11290618
1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 164632809
2-phenylmethoxy-1-[(7S)-7-pyrrolidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 164641729
(3R,4R)-4-(1,1-difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 57784712
(3R,4R)-3-(Benzyloxy)-4-[(1S)-1-fluoroethyl]-3-methyl-2-azetidinone
CID 57785014
4-(1,1-Difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 68945030
(3S,4S)-4-(1,1-difluoroethyl)-3-phenylmethoxyazetidin-2-one
CID 68945032
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-(3,3,3-trifluoropropyl)azetidin-2-one
CID 130192775
1-[3-[3-[[2-Fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 164717384

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
The IUPAC name of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one (CID 11220816) is (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one is CC(C)[C@H]1[C@@H](OCc2ccccc2)C(=O)N1N1[C@H](C)CC[C@H]1C.
What is the InChIKey of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
The InChIKey is LOBZAPRBSKNXHR-XYVMCAHJSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13(2)17-18(23-12-16-8-6-5-7-9-16)19(22)21(17)20-14(3)10-11-15(20)4/h5-9,13-15,17-18H,10-12H2,1-4H3/t14-,15-,17+,18-/m1/s1.
What are the key properties of (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one?
(3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3-phenylmethoxy-4-propan-2-ylazetidin-2-one is sourced from PubChem (CID 11220816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).