(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one

C18H33N5O — CID 46999282

IUPAC(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2cc(C(C)(C)C)nn2)CC1
InChIInChI=1S/C18H33N5O/c1-6-13(2)16(19)17(24)22-9-7-14(8-10-22)11-23-12-15(20-21-23)18(3,4)5/h12-14,16H,6-11,19H2,1-5H3/t13-,16-/m0/s1
InChIKeyCPTHHVKWFHMOGC-BBRMVZONSA-N
MW335.50 g/mol
LogP2.19
Rot. Bonds5

About (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one

(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one (PubChem CID 46999282) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
PubChem CID46999282
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2cc(C(C)(C)C)nn2)CC1
InChIInChI=1S/C18H33N5O/c1-6-13(2)16(19)17(24)22-9-7-14(8-10-22)11-23-12-15(20-21-23)18(3,4)5/h12-14,16H,6-11,19H2,1-5H3/t13-,16-/m0/s1
InChIKeyCPTHHVKWFHMOGC-BBRMVZONSA-N
XLogP2.19
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one (CID 46999282) is (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2cc(C(C)(C)C)nn2)CC1.
What is the InChIKey of (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
The InChIKey is CPTHHVKWFHMOGC-BBRMVZONSA-N. The full InChI is InChI=1S/C18H33N5O/c1-6-13(2)16(19)17(24)22-9-7-14(8-10-22)11-23-12-15(20-21-23)18(3,4)5/h12-14,16H,6-11,19H2,1-5H3/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one has a molecular weight of 335.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 46999282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).