trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate

C19H31N3O2 — CID 99788196

IUPACtrans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CN2CCC(c3ccn[nH]3)CC2)C1(C)C
InChIInChI=1S/C19H31N3O2/c1-18(2,3)24-17(23)16-14(19(16,4)5)12-22-10-7-13(8-11-22)15-6-9-20-21-15/h6,9,13-14,16H,7-8,10-12H2,1-5H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyOZLJQBGDMHGEEQ-HOCLYGCPSA-N
MW333.48 g/mol
LogP3.20
Rot. Bonds4

About trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 99788196) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID99788196
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CN2CCC(c3ccn[nH]3)CC2)C1(C)C
InChIInChI=1S/C19H31N3O2/c1-18(2,3)24-17(23)16-14(19(16,4)5)12-22-10-7-13(8-11-22)15-6-9-20-21-15/h6,9,13-14,16H,7-8,10-12H2,1-5H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyOZLJQBGDMHGEEQ-HOCLYGCPSA-N
XLogP3.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
CID 139510752
tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 170564988
(4R)-1-(2-methoxyethyl)-4-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-2-one
CID 125166349
tert-butyl 2-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 75817647
N-benzyl-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 51104503
N-(2-methoxy-3,3-dimethylbutyl)-4-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 75442625
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
CID 124572355
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
N-(2-cyanoethyl)-N-methyl-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 51104425
4-[2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetyl]piperazin-2-one
CID 154775681
3-ethyl-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144771
N-(1-cyanocyclopentyl)-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]acetamide
CID 51104474

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate (CID 99788196) is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](CN2CCC(c3ccn[nH]3)CC2)C1(C)C.
What is the InChIKey of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is OZLJQBGDMHGEEQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-18(2,3)24-17(23)16-14(19(16,4)5)12-22-10-7-13(8-11-22)15-6-9-20-21-15/h6,9,13-14,16H,7-8,10-12H2,1-5H3,(H,20,21)/t14-,16-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 333.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 99788196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).