tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C24H30N2O3 — CID 6320931

IUPACtert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESC[C@@H](NC(=O)N1CCC1(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H30N2O3/c1-18(20-13-9-6-10-14-20)25-22(28)26-16-15-24(26,21(27)29-23(2,3)4)17-19-11-7-5-8-12-19/h5-14,18H,15-17H2,1-4H3,(H,25,28)/t18-,24?/m1/s1
InChIKeyYQQLPPRKZSVPOD-QFADGXAASA-N
MW394.52 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 6320931) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
PubChem CID6320931
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nametert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESC[C@@H](NC(=O)N1CCC1(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H30N2O3/c1-18(20-13-9-6-10-14-20)25-22(28)26-16-15-24(26,21(27)29-23(2,3)4)17-19-11-7-5-8-12-19/h5-14,18H,15-17H2,1-4H3,(H,25,28)/t18-,24?/m1/s1
InChIKeyYQQLPPRKZSVPOD-QFADGXAASA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 6320931) is tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is C[C@@H](NC(=O)N1CCC1(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The InChIKey is YQQLPPRKZSVPOD-QFADGXAASA-N. The full InChI is InChI=1S/C24H30N2O3/c1-18(20-13-9-6-10-14-20)25-22(28)26-16-15-24(26,21(27)29-23(2,3)4)17-19-11-7-5-8-12-19/h5-14,18H,15-17H2,1-4H3,(H,25,28)/t18-,24?/m1/s1.
What are the key properties of tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 6320931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).