tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C21H34N4O3 — CID 164632940

IUPACtert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCn1cc([C@H]2CCCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(27)24-10-7-16(8-11-24)12-19(26)25-9-5-6-17(15-25)18-13-22-23(4)14-18/h13-14,16-17H,5-12,15H2,1-4H3/t17-/m0/s1
InChIKeyZEPGNFMOIPCYOE-KRWDZBQOSA-N
MW390.53 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 164632940) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID164632940
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCn1cc([C@H]2CCCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(27)24-10-7-16(8-11-24)12-19(26)25-9-5-6-17(15-25)18-13-22-23(4)14-18/h13-14,16-17H,5-12,15H2,1-4H3/t17-/m0/s1
InChIKeyZEPGNFMOIPCYOE-KRWDZBQOSA-N
XLogP3.16
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(cyclohexylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24790909
(3R*,4R*)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72845002
1-(cyclobutylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide
CID 72888061
1-isopropyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72915942
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118742342
3-(2-ethylbutyl)-8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70704915
tert-butyl 4-(1-methyl-1H-pyrazole-4-carbonyl)piperidine-1-carboxylate
CID 66678035
N-methyl-3-[(3R)-1-methylpiperidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 97202138
Tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 153338997
Tert-butyl 4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine-1-carboxylate
CID 166561620
Tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4,4-difluoropiperidine-1-carboxylate
CID 168887698
trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]boranuide
CID 169209594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 164632940) is tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is Cn1cc([C@H]2CCCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1.
What is the InChIKey of tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is ZEPGNFMOIPCYOE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-21(2,3)28-20(27)24-10-7-16(8-11-24)12-19(26)25-9-5-6-17(15-25)18-13-22-23(4)14-18/h13-14,16-17H,5-12,15H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 164632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).