tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate

C29H32N2O3 — CID 102147389

IUPACtert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate
SMILESC[C@H](NC(=O)[C@H]1[C@@H](C(=O)OC(C)(C)C)N1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-20(21-14-8-5-9-15-21)30-27(32)25-26(28(33)34-29(2,3)4)31(25)24(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-26H,1-4H3,(H,30,32)/t20-,25+,26-,31?/m0/s1
InChIKeyBZIPFFPONYQWBE-QPHJQQIXSA-N
MW456.59 g/mol
LogP5.05
Rot. Bonds7

About tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate

tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate (PubChem CID 102147389) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate
PubChem CID102147389
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Nametert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate
SMILESC[C@H](NC(=O)[C@H]1[C@@H](C(=O)OC(C)(C)C)N1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-20(21-14-8-5-9-15-21)30-27(32)25-26(28(33)34-29(2,3)4)31(25)24(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-26H,1-4H3,(H,30,32)/t20-,25+,26-,31?/m0/s1
InChIKeyBZIPFFPONYQWBE-QPHJQQIXSA-N
XLogP5.05
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate
CID 134872785
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl (2S,3S)-1-benzhydryl-3-ethylazetidine-2-carboxylate
CID 68685656
tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate
CID 131729015
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
1-N-tert-butyl-2-N-(1-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109135625
2,2-dimethyl-N-(1-phenylethyl)-N'-propan-2-ylpropanediamide
CID 108957197
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate (CID 102147389) is tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate is C[C@H](NC(=O)[C@H]1[C@@H](C(=O)OC(C)(C)C)N1C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate?
The InChIKey is BZIPFFPONYQWBE-QPHJQQIXSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20(21-14-8-5-9-15-21)30-27(32)25-26(28(33)34-29(2,3)4)31(25)24(22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20,24-26H,1-4H3,(H,30,32)/t20-,25+,26-,31?/m0/s1.
What are the key properties of tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate?
tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-benzhydryl-3-[[(1S)-1-phenylethyl]carbamoyl]aziridine-2-carboxylate is sourced from PubChem (CID 102147389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).