tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate

C26H34N2O4S — CID 67752567

IUPACtert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCS(=O)CC1CC1
InChIInChI=1S/C26H34N2O4S/c1-26(2,3)32-25(30)28-15-14-27(17-21(28)13-16-33(31)18-19-11-12-19)24(29)23-10-6-8-20-7-4-5-9-22(20)23/h4-10,19,21H,11-18H2,1-3H3/t21-,33?/m0/s1
InChIKeyRQVUTQDZUABCJU-KEDGCLKXSA-N
MW470.64 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate

tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate (PubChem CID 67752567) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate
PubChem CID67752567
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Nametert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCS(=O)CC1CC1
InChIInChI=1S/C26H34N2O4S/c1-26(2,3)32-25(30)28-15-14-27(17-21(28)13-16-33(31)18-19-11-12-19)24(29)23-10-6-8-20-7-4-5-9-22(20)23/h4-10,19,21H,11-18H2,1-3H3/t21-,33?/m0/s1
InChIKeyRQVUTQDZUABCJU-KEDGCLKXSA-N
XLogP4.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate (CID 67752567) is tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCS(=O)CC1CC1.
What is the InChIKey of tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate?
The InChIKey is RQVUTQDZUABCJU-KEDGCLKXSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-26(2,3)32-25(30)28-15-14-27(17-21(28)13-16-33(31)18-19-11-12-19)24(29)23-10-6-8-20-7-4-5-9-22(20)23/h4-10,19,21H,11-18H2,1-3H3/t21-,33?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate?
tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate has a molecular weight of 470.64 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 67752567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).