tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate

C26H34ClN5O5 — CID 175518071

IUPACtert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(N)=O)[C@@H]2c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H34ClN5O5/c1-25(2,3)36-23(34)30-9-7-8-20(30)17-10-16(27)11-18-19(17)14-31(22(28)33)21(18)15-12-29-32(13-15)24(35)37-26(4,5)6/h10-13,20-21H,7-9,14H2,1-6H3,(H2,28,33)/t20-,21+/m0/s1
InChIKeySNRVOQSWXUSXBQ-LEWJYISDSA-N
MW532.04 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate

tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate (PubChem CID 175518071) has the molecular formula C26H34ClN5O5 and a molecular weight of 532.04 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate
PubChem CID175518071
Molecular FormulaC26H34ClN5O5
Molecular Weight532.04 g/mol
Exact Mass531.22
IUPAC Nametert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(N)=O)[C@@H]2c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H34ClN5O5/c1-25(2,3)36-23(34)30-9-7-8-20(30)17-10-16(27)11-18-19(17)14-31(22(28)33)21(18)15-12-29-32(13-15)24(35)37-26(4,5)6/h10-13,20-21H,7-9,14H2,1-6H3,(H2,28,33)/t20-,21+/m0/s1
InChIKeySNRVOQSWXUSXBQ-LEWJYISDSA-N
XLogP5.38
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate with MolForge

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Related Compounds

4-[[6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carbonyl]amino]pyrazole-1-carboxylic acid
CID 174160483
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
tert-butyl 2-(7-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)pyrrolidine-1-carboxylate
CID 175517998
tert-butyl (2R)-2-[6-chloro-2-[(2R)-2-hydroxypropanoyl]-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 174160681
tert-butyl (2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 86664582
tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912647
tert-butyl (2S)-2-[6-chloro-2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 171606495
tert-butyl (2S)-2-[6-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164913033
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate (CID 175518071) is tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(Cl)cc2c1CN(C(N)=O)[C@@H]2c1cnn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate?
The InChIKey is SNRVOQSWXUSXBQ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H34ClN5O5/c1-25(2,3)36-23(34)30-9-7-8-20(30)17-10-16(27)11-18-19(17)14-31(22(28)33)21(18)15-12-29-32(13-15)24(35)37-26(4,5)6/h10-13,20-21H,7-9,14H2,1-6H3,(H2,28,33)/t20-,21+/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate?
tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate has a molecular weight of 532.04 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-2-carbamoyl-6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindol-1-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 175518071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).