methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate

C14H20ClN3O4 — CID 156730457

IUPACmethyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(Cl)cnn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20ClN3O4/c1-14(2,3)22-13(20)17-6-5-9(8-17)18-11(12(19)21-4)10(15)7-16-18/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyQQEZKZJTDFVBGO-VIFPVBQESA-N
MW329.78 g/mol
LogP2.51
Rot. Bonds2

About methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate

methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate (PubChem CID 156730457) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
PubChem CID156730457
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Namemethyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(Cl)cnn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20ClN3O4/c1-14(2,3)22-13(20)17-6-5-9(8-17)18-11(12(19)21-4)10(15)7-16-18/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyQQEZKZJTDFVBGO-VIFPVBQESA-N
XLogP2.51
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
CID 107092100
methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
CID 170559738
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 4-[4-chloro-5-[[5-(6-methoxy-3-pyridinyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171601323
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 146602552
tert-butyl 4-[4-chloro-5-[[5-(3,5-difluoro-4-methoxyphenyl)-3-methyl-2-pyridinyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171601265
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate (CID 156730457) is methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate is COC(=O)c1c(Cl)cnn1[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate?
The InChIKey is QQEZKZJTDFVBGO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-14(2,3)22-13(20)17-6-5-9(8-17)18-11(12(19)21-4)10(15)7-16-18/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate?
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate has a molecular weight of 329.78 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 156730457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).