tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate

C20H30N4O4S — CID 168666228

IUPACtert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)SCC1CC(=O)N(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)C1
InChIInChI=1S/C20H30N4O4S/c1-14(25)29-13-15-9-18(26)23(11-15)17-10-21-24(12-17)16-5-7-22(8-6-16)19(27)28-20(2,3)4/h10,12,15-16H,5-9,11,13H2,1-4H3
InChIKeyXQCDSYUVFJGHKV-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 168666228) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID168666228
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Nametert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)SCC1CC(=O)N(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)C1
InChIInChI=1S/C20H30N4O4S/c1-14(25)29-13-15-9-18(26)23(11-15)17-10-21-24(12-17)16-5-7-22(8-6-16)19(27)28-20(2,3)4/h10,12,15-16H,5-9,11,13H2,1-4H3
InChIKeyXQCDSYUVFJGHKV-UHFFFAOYSA-N
XLogP3.09
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(4-chloro-2-oxopyrrolidin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 168687203
tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168666231
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 168666228) is tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(=O)SCC1CC(=O)N(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)C1.
What is the InChIKey of tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XQCDSYUVFJGHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-14(25)29-13-15-9-18(26)23(11-15)17-10-21-24(12-17)16-5-7-22(8-6-16)19(27)28-20(2,3)4/h10,12,15-16H,5-9,11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168666228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).