tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate

C15H24N4O2 — CID 138055324

IUPACtert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
SMILESCc1nc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C15H24N4O2/c1-9-16-13(18-17-9)12-8-19(7-11(12)10-5-6-10)14(20)21-15(2,3)4/h10-12H,5-8H2,1-4H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyAPXJCCHPQFCFQA-NWDGAFQWSA-N
MW292.38 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 138055324) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
PubChem CID138055324
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Nametert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
SMILESCc1nc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C15H24N4O2/c1-9-16-13(18-17-9)12-8-19(7-11(12)10-5-6-10)14(20)21-15(2,3)4/h10-12H,5-8H2,1-4H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyAPXJCCHPQFCFQA-NWDGAFQWSA-N
XLogP2.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
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CID 125461872
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
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1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
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tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
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CID 142582609
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
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tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid
CID 22308523
tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate
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tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate (CID 138055324) is tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate is Cc1nc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C2CC2)n[nH]1.
What is the InChIKey of tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is APXJCCHPQFCFQA-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-9-16-13(18-17-9)12-8-19(7-11(12)10-5-6-10)14(20)21-15(2,3)4/h10-12H,5-8H2,1-4H3,(H,16,17,18)/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 138055324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).