(3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one

C25H26N2O2 — CID 139901419

IUPAC(3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one
SMILESCC(C)O[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-18(2)29-24-22(23(28)26-24)27-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22,24,27H,1-2H3,(H,26,28)/t22-,24+/m1/s1
InChIKeyAQCZNCCWBGGKJQ-VWNXMTODSA-N
MW386.50 g/mol
LogP3.82
Rot. Bonds7

About (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one

(3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one (PubChem CID 139901419) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one
PubChem CID139901419
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one
SMILESCC(C)O[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-18(2)29-24-22(23(28)26-24)27-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22,24,27H,1-2H3,(H,26,28)/t22-,24+/m1/s1
InChIKeyAQCZNCCWBGGKJQ-VWNXMTODSA-N
XLogP3.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate
CID 139901418
(3S,4R)-4-propoxy-3-(tritylamino)azetidin-2-one
CID 70150205
3-[[(4-iodophenyl)-diphenylmethyl]amino]-4-(2-methylpropoxy)azetidin-2-one
CID 18425150
methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate
CID 56636018
3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate
CID 15058023
(3R,4R)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one
CID 54219948
(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one
CID 56613969
(3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one
CID 15058016
(3R,4R)-4-prop-2-ynylsulfanyl-3-(tritylamino)azetidin-2-one
CID 71373466
methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
CID 70448568
methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
CID 70416147
ethyl 1-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
CID 70415279

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one?
The IUPAC name of (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one (CID 139901419) is (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one.
What is the SMILES notation for (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one?
The canonical SMILES for (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one is CC(C)O[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one?
The InChIKey is AQCZNCCWBGGKJQ-VWNXMTODSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-18(2)29-24-22(23(28)26-24)27-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22,24,27H,1-2H3,(H,26,28)/t22-,24+/m1/s1.
What are the key properties of (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one?
(3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one has a molecular weight of 386.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one is sourced from PubChem (CID 139901419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).