tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate

C22H38N4O3 — CID 171794610

IUPACtert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc([C@H]3CC[C@@H](O)C3)n(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H38N4O3/c1-21(2,3)26-18(15-7-8-17(27)13-15)14-19(24-26)23-16-9-11-25(12-10-16)20(28)29-22(4,5)6/h14-17,27H,7-13H2,1-6H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyNXHSGFVODFFJEH-DOTOQJQBSA-N
MW406.57 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate (PubChem CID 171794610) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate
PubChem CID171794610
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Nametert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc([C@H]3CC[C@@H](O)C3)n(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H38N4O3/c1-21(2,3)26-18(15-7-8-17(27)13-15)14-19(24-26)23-16-9-11-25(12-10-16)20(28)29-22(4,5)6/h14-17,27H,7-13H2,1-6H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyNXHSGFVODFFJEH-DOTOQJQBSA-N
XLogP4.08
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

[1-tert-butyl-5-(3-hydroxycyclopentyl)pyrazol-3-yl]carbamic acid
CID 170451309
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 163265449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate (CID 171794610) is tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc([C@H]3CC[C@@H](O)C3)n(C(C)(C)C)n2)CC1.
What is the InChIKey of tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is NXHSGFVODFFJEH-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-21(2,3)26-18(15-7-8-17(27)13-15)14-19(24-26)23-16-9-11-25(12-10-16)20(28)29-22(4,5)6/h14-17,27H,7-13H2,1-6H3,(H,23,24)/t15-,17+/m0/s1.
What are the key properties of tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171794610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).