tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate

C27H29NO2 — CID 10386227

IUPACtert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](c2ccccc2)CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)30-26(29)25-23(20-13-7-4-8-14-20)19-28(25)24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-25H,19H2,1-3H3/t23-,25-/m0/s1
InChIKeyAXCOOXCBAZCDQO-ZCYQVOJMSA-N
MW399.53 g/mol
LogP5.59
Rot. Bonds5

About tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate

tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate (PubChem CID 10386227) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate
PubChem CID10386227
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Nametert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](c2ccccc2)CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)30-26(29)25-23(20-13-7-4-8-14-20)19-28(25)24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-25H,19H2,1-3H3/t23-,25-/m0/s1
InChIKeyAXCOOXCBAZCDQO-ZCYQVOJMSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
Ammonium, diethyl(alpha-(hydroxymethyl)benzyl)methyl-, bromide, diphenylacetate
CID 24833116
tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 6320931
(2S,3S)-2-benzyl-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]azetidine-2-carboxylic acid
CID 56642807
(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
CID 72547005
Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
CID 66638819
Ethyl 1-benzhydrylazetidine-2-carboxylate
CID 597637
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate (CID 10386227) is tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccccc2)CN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate?
The InChIKey is AXCOOXCBAZCDQO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H29NO2/c1-27(2,3)30-26(29)25-23(20-13-7-4-8-14-20)19-28(25)24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23-25H,19H2,1-3H3/t23-,25-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate?
tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate is sourced from PubChem (CID 10386227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).