(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide

C18H25N5O2 — CID 138028201

IUPAC(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)(C)n1cnc(NC(=O)N2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)23-12-19-16(21-23)20-17(25)22-10-14(15(24)11-22)9-13-7-5-4-6-8-13/h4-8,12,14-15,24H,9-11H2,1-3H3,(H,20,21,25)/t14-,15-/m1/s1
InChIKeyHCIXKKYHCTVXGR-HUUCEWRRSA-N
MW343.43 g/mol
LogP2.10
Rot. Bonds3

About (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide

(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 138028201) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide
PubChem CID138028201
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)(C)n1cnc(NC(=O)N2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)23-12-19-16(21-23)20-17(25)22-10-14(15(24)11-22)9-13-7-5-4-6-8-13/h4-8,12,14-15,24H,9-11H2,1-3H3,(H,20,21,25)/t14-,15-/m1/s1
InChIKeyHCIXKKYHCTVXGR-HUUCEWRRSA-N
XLogP2.10
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-benzyl-4-hydroxy-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 138025188
(3R,4S)-3-benzyl-N-cinnolin-3-yl-4-hydroxypyrrolidine-1-carboxamide
CID 154781982
(3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide
CID 167978397
N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide
CID 128621030
3-(4-benzylpiperidin-1-yl)-N-(2-methylphenyl)azetidine-1-carboxamide
CID 23140585
N-[2-[(3R,4S)-3-benzyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide
CID 136587839
tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 59271981
1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
CID 135099359
3,4-dihydroxy-N-(2-phenylacetyl)pyrrolidine-1-carboxamide
CID 23297556
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
[(3R,4S)-3-benzyl-4-hydroxypyrrolidin-1-yl]-(2-methylimidazo[1,2-a]pyridin-7-yl)methanone
CID 136587827

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide (CID 138028201) is (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide is CC(C)(C)n1cnc(NC(=O)N2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1.
What is the InChIKey of (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is HCIXKKYHCTVXGR-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)23-12-19-16(21-23)20-17(25)22-10-14(15(24)11-22)9-13-7-5-4-6-8-13/h4-8,12,14-15,24H,9-11H2,1-3H3,(H,20,21,25)/t14-,15-/m1/s1.
What are the key properties of (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide?
(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 138028201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).