(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one

C20H25NO4 — CID 10807316

IUPAC(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one
SMILESC#CCCCN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H25NO4/c1-4-5-9-12-21-17(16-14-24-20(2,3)25-16)18(19(21)22)23-13-15-10-7-6-8-11-15/h1,6-8,10-11,16-18H,5,9,12-14H2,2-3H3/t16-,17+,18-/m1/s1
InChIKeyDICLGESZRDNNCX-FGTMMUONSA-N
MW343.42 g/mol
LogP2.35
Rot. Bonds7

About (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one (PubChem CID 10807316) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one
PubChem CID10807316
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one
SMILESC#CCCCN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H25NO4/c1-4-5-9-12-21-17(16-14-24-20(2,3)25-16)18(19(21)22)23-13-15-10-7-6-8-11-15/h1,6-8,10-11,16-18H,5,9,12-14H2,2-3H3/t16-,17+,18-/m1/s1
InChIKeyDICLGESZRDNNCX-FGTMMUONSA-N
XLogP2.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 390824
(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67834540
2-(3-(Acetyloxy)-1-benzyl-4-oxo-2-azetidinyl)-2-(benzyloxy)ethyl (acetyloxy)acetate
CID 496414
(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
CID 102308769
tert-butyl (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 134830504
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-methylbuta-2,3-dienyl]-3-phenylmethoxyazetidin-2-one
CID 135071348
(3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67835698
benzyl N-[3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-1-yl]prop-1-enyl]carbamate
CID 70493324
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-one
CID 123307028

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one (CID 10807316) is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one is C#CCCCN1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one?
The InChIKey is DICLGESZRDNNCX-FGTMMUONSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-5-9-12-21-17(16-14-24-20(2,3)25-16)18(19(21)22)23-13-15-10-7-6-8-11-15/h1,6-8,10-11,16-18H,5,9,12-14H2,2-3H3/t16-,17+,18-/m1/s1.
What are the key properties of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one?
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one has a molecular weight of 343.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-pent-4-ynyl-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10807316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).