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

C15H25N5O3 — CID 51089581

IUPACtert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCn1cnnc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N5O3/c1-5-19-10-17-18-12(19)9-16-13(21)11-7-6-8-20(11)14(22)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)/t11-/m0/s1
InChIKeyXASOHXFRGAQMHA-NSHDSACASA-N
MW323.40 g/mol
LogP1.31
Rot. Bonds4

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

tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 51089581) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID51089581
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Nametert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCn1cnnc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N5O3/c1-5-19-10-17-18-12(19)9-16-13(21)11-7-6-8-20(11)14(22)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)/t11-/m0/s1
InChIKeyXASOHXFRGAQMHA-NSHDSACASA-N
XLogP1.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 51089581) is tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is CCn1cnnc1CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XASOHXFRGAQMHA-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N5O3/c1-5-19-10-17-18-12(19)9-16-13(21)11-7-6-8-20(11)14(22)23-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51089581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).