trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid

C19H26N2O6S — CID 135349589

IUPACtrans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([C@@H]3C[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C19H26N2O6S/c1-19(2,3)27-18(24)20-8-10-21(11-9-20)28(25,26)14-6-4-13(5-7-14)15-12-16(15)17(22)23/h4-7,15-16H,8-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyZVFOQVDFSNFZKD-JKSUJKDBSA-N
MW410.49 g/mol
LogP2.12
Rot. Bonds4

About trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 135349589) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
PubChem CID135349589
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([C@@H]3C[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C19H26N2O6S/c1-19(2,3)27-18(24)20-8-10-21(11-9-20)28(25,26)14-6-4-13(5-7-14)15-12-16(15)17(22)23/h4-7,15-16H,8-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyZVFOQVDFSNFZKD-JKSUJKDBSA-N
XLogP2.12
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid
CID 70890671
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135375018
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240
tert-butyl 4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901736
tert-butyl 4-(1H-indol-6-ylsulfonyl)piperazine-1-carboxylate
CID 69231502
tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954609
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954612
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid (CID 135349589) is trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([C@@H]3C[C@H]3C(=O)O)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZVFOQVDFSNFZKD-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-19(2,3)27-18(24)20-8-10-21(11-9-20)28(25,26)14-6-4-13(5-7-14)15-12-16(15)17(22)23/h4-7,15-16H,8-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 410.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 135349589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).