tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate

C22H25ClN2O2 — CID 91137010

About tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate (PubChem CID 91137010) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
• PubChem CID: 91137010
• Molecular Formula: C22H25ClN2O2
• Molecular Weight: 384.91 g/mol
• Exact Mass: 384.16
• IUPAC Name: tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C22H25ClN2O2/c1-15(25-21(26)27-22(2,3)4)20(13-16-8-10-19(23)11-9-16)18-7-5-6-17(12-18)14-24/h5-12,15,20H,13H2,1-4H3,(H,25,26)/t15-,20+/m0/s1
• InChIKey: YKBJDPDJEMNANR-MGPUTAFESA-N
• XLogP: 5.45
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.91
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate (CID 91137010) is tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate?

The InChIKey is YKBJDPDJEMNANR-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-15(25-21(26)27-22(2,3)4)20(13-16-8-10-19(23)11-9-16)18-7-5-6-17(12-18)14-24/h5-12,15,20H,13H2,1-4H3,(H,25,26)/t15-,20+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate has a molecular weight of 384.91 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 91137010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).