(3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one

C29H30N2O3 — CID 15058016

IUPAC(3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one
SMILESCOC(C)(C)OCC#C[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O3/c1-28(2,33-3)34-21-13-20-25-26(27(32)30-25)31-29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,25-26,31H,21H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyUJODWYKDOZZZAI-FTJBHMTQSA-N
MW454.57 g/mol
LogP3.84
Rot. Bonds8

About (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one

(3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one (PubChem CID 15058016) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one
PubChem CID15058016
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one
SMILESCOC(C)(C)OCC#C[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O3/c1-28(2,33-3)34-21-13-20-25-26(27(32)30-25)31-29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,25-26,31H,21H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyUJODWYKDOZZZAI-FTJBHMTQSA-N
XLogP3.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one?
The IUPAC name of (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one (CID 15058016) is (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one is COC(C)(C)OCC#C[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one?
The InChIKey is UJODWYKDOZZZAI-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-28(2,33-3)34-21-13-20-25-26(27(32)30-25)31-29(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,25-26,31H,21H2,1-3H3,(H,30,32)/t25-,26+/m1/s1.
What are the key properties of (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one?
(3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one has a molecular weight of 454.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[3-(2-methoxypropan-2-yloxy)prop-1-ynyl]-3-(tritylamino)azetidin-2-one is sourced from PubChem (CID 15058016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).