tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

C13H21N5O3 — CID 97184477

IUPACtert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cn2cc(C(N)=O)nn2)C1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-5-4-9(6-17)7-18-8-10(11(14)19)15-16-18/h8-9H,4-7H2,1-3H3,(H2,14,19)/t9-/m1/s1
InChIKeyNYLPFWVONLNDQL-SECBINFHSA-N
MW295.34 g/mol
LogP0.63
Rot. Bonds3

About tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 97184477) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID97184477
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nametert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cn2cc(C(N)=O)nn2)C1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-5-4-9(6-17)7-18-8-10(11(14)19)15-16-18/h8-9H,4-7H2,1-3H3,(H2,14,19)/t9-/m1/s1
InChIKeyNYLPFWVONLNDQL-SECBINFHSA-N
XLogP0.63
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184474
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid
CID 170902177
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 97184477) is tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cn2cc(C(N)=O)nn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NYLPFWVONLNDQL-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-5-4-9(6-17)7-18-8-10(11(14)19)15-16-18/h8-9H,4-7H2,1-3H3,(H2,14,19)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97184477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).