(2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide

C15H18ClN5O2 — CID 154743185

IUPAC(2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2cn(-c3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C15H18ClN5O2/c1-23-13-6-14(15(17)22)20(9-13)7-11-8-21(19-18-11)12-4-2-10(16)3-5-12/h2-5,8,13-14H,6-7,9H2,1H3,(H2,17,22)/t13-,14-/m0/s1
InChIKeyYNFPRJYRSJFMIA-KBPBESRZSA-N
MW335.80 g/mol
LogP1.00
Rot. Bonds5

About (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 154743185) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID154743185
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC Name(2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2cn(-c3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C15H18ClN5O2/c1-23-13-6-14(15(17)22)20(9-13)7-11-8-21(19-18-11)12-4-2-10(16)3-5-12/h2-5,8,13-14H,6-7,9H2,1H3,(H2,17,22)/t13-,14-/m0/s1
InChIKeyYNFPRJYRSJFMIA-KBPBESRZSA-N
XLogP1.00
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide (CID 154743185) is (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(Cc2cn(-c3ccc(Cl)cc3)nn2)C1.
What is the InChIKey of (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is YNFPRJYRSJFMIA-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18ClN5O2/c1-23-13-6-14(15(17)22)20(9-13)7-11-8-21(19-18-11)12-4-2-10(16)3-5-12/h2-5,8,13-14H,6-7,9H2,1H3,(H2,17,22)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 335.80 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154743185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).