tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate

C24H31F2N3O4S — CID 70336949

IUPACtert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CC(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H31F2N3O4S/c1-24(2,3)33-23(30)29-10-9-28(34(31,32)22-7-5-4-6-8-22)16-21(29)15-20(27)13-17-11-18(25)14-19(26)12-17/h4-8,11-12,14,20-21H,9-10,13,15-16,27H2,1-3H3/t20?,21-/m0/s1
InChIKeyYRXGFSVBZFCJED-LBAQZLPGSA-N
MW495.59 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate

tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate (PubChem CID 70336949) has the molecular formula C24H31F2N3O4S and a molecular weight of 495.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
PubChem CID70336949
Molecular FormulaC24H31F2N3O4S
Molecular Weight495.59 g/mol
Exact Mass495.20
IUPAC Nametert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CC(N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H31F2N3O4S/c1-24(2,3)33-23(30)29-10-9-28(34(31,32)22-7-5-4-6-8-22)16-21(29)15-20(27)13-17-11-18(25)14-19(26)12-17/h4-8,11-12,14,20-21H,9-10,13,15-16,27H2,1-3H3/t20?,21-/m0/s1
InChIKeyYRXGFSVBZFCJED-LBAQZLPGSA-N
XLogP3.53
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate (CID 70336949) is tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CC(N)Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
The InChIKey is YRXGFSVBZFCJED-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H31F2N3O4S/c1-24(2,3)33-23(30)29-10-9-28(34(31,32)22-7-5-4-6-8-22)16-21(29)15-20(27)13-17-11-18(25)14-19(26)12-17/h4-8,11-12,14,20-21H,9-10,13,15-16,27H2,1-3H3/t20?,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 70336949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).