benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate

C25H31NO5S — CID 89036885

IUPACbenzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31NO5S/c1-19-7-9-23(10-8-19)32(28,29)31-16-13-22-17-24(22)21-11-14-26(15-12-21)25(27)30-18-20-5-3-2-4-6-20/h2-10,21-22,24H,11-18H2,1H3/t22-,24-/m1/s1
InChIKeyKTVJEALBXYDEAN-ISKFKSNPSA-N
MW457.59 g/mol
LogP4.78
Rot. Bonds8

About benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate

benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 89036885) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID89036885
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Namebenzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31NO5S/c1-19-7-9-23(10-8-19)32(28,29)31-16-13-22-17-24(22)21-11-14-26(15-12-21)25(27)30-18-20-5-3-2-4-6-20/h2-10,21-22,24H,11-18H2,1H3/t22-,24-/m1/s1
InChIKeyKTVJEALBXYDEAN-ISKFKSNPSA-N
XLogP4.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate (CID 89036885) is benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is KTVJEALBXYDEAN-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-19-7-9-23(10-8-19)32(28,29)31-16-13-22-17-24(22)21-11-14-26(15-12-21)25(27)30-18-20-5-3-2-4-6-20/h2-10,21-22,24H,11-18H2,1H3/t22-,24-/m1/s1.
What are the key properties of benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate?
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 89036885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).