butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate

C29H26N2O5 — CID 22802777

IUPACbutyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5/c1-2-3-18-36-29(35)25-24(31-26(32)21-16-10-11-17-22(21)27(31)33)28(34)30(25)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23-25H,2-3,18H2,1H3/t24-,25-/m0/s1
InChIKeyKHZHVFRBCSJFSJ-DQEYMECFSA-N
MW482.54 g/mol
LogP3.99
Rot. Bonds8

About butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate

butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate (PubChem CID 22802777) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
PubChem CID22802777
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Namebutyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5/c1-2-3-18-36-29(35)25-24(31-26(32)21-16-10-11-17-22(21)27(31)33)28(34)30(25)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23-25H,2-3,18H2,1H3/t24-,25-/m0/s1
InChIKeyKHZHVFRBCSJFSJ-DQEYMECFSA-N
XLogP3.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate (CID 22802777) is butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate is CCCCOC(=O)[C@@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
The InChIKey is KHZHVFRBCSJFSJ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-2-3-18-36-29(35)25-24(31-26(32)21-16-10-11-17-22(21)27(31)33)28(34)30(25)23(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,23-25H,2-3,18H2,1H3/t24-,25-/m0/s1.
What are the key properties of butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3S)-1-benzhydryl-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 22802777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).