tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H31N5O3 — CID 124721804

IUPACtert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1[C@H](C(=O)NCc2cccc(-n3cncn3)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N5O3/c1-15(2)19-18(9-10-26(19)21(29)30-22(3,4)5)20(28)24-12-16-7-6-8-17(11-16)27-14-23-13-25-27/h6-8,11,13-15,18-19H,9-10,12H2,1-5H3,(H,24,28)/t18-,19+/m1/s1
InChIKeyAIJOUCVVYGMEQL-MOPGFXCFSA-N
MW413.52 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 124721804) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID124721804
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1[C@H](C(=O)NCc2cccc(-n3cncn3)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N5O3/c1-15(2)19-18(9-10-26(19)21(29)30-22(3,4)5)20(28)24-12-16-7-6-8-17(11-16)27-14-23-13-25-27/h6-8,11,13-15,18-19H,9-10,12H2,1-5H3,(H,24,28)/t18-,19+/m1/s1
InChIKeyAIJOUCVVYGMEQL-MOPGFXCFSA-N
XLogP3.17
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,3S)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 124721806
(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 124606786
1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 166319108
3-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119781706
2-(6-methyl-3-pyridinyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167895237
2-(4-cyclopropylphenyl)-2-hydroxy-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 166259540
4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002728
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119781726
tert-butyl (2S,3R)-3-[(3-carbamoyl-4-methylphenyl)carbamoyl]-2-propan-2-ylpyrrolidine-1-carboxylate
CID 124728323
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
1-[(1R,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 95936437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 124721804) is tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)[C@H]1[C@H](C(=O)NCc2cccc(-n3cncn3)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AIJOUCVVYGMEQL-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)19-18(9-10-26(19)21(29)30-22(3,4)5)20(28)24-12-16-7-6-8-17(11-16)27-14-23-13-25-27/h6-8,11,13-15,18-19H,9-10,12H2,1-5H3,(H,24,28)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).