tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate

C18H27N3O4 — CID 126826276

IUPACtert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1(C)C(=O)NCCc1ccccn1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(24)21-12-14(22)11-18(21,4)15(23)20-10-8-13-7-5-6-9-19-13/h5-7,9,14,22H,8,10-12H2,1-4H3,(H,20,23)
InChIKeyRQEHVZJUGRDBHV-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.50
Rot. Bonds4

About tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 126826276) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID126826276
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1(C)C(=O)NCCc1ccccn1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(24)21-12-14(22)11-18(21,4)15(23)20-10-8-13-7-5-6-9-19-13/h5-7,9,14,22H,8,10-12H2,1-4H3,(H,20,23)
InChIKeyRQEHVZJUGRDBHV-UHFFFAOYSA-N
XLogP1.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R)-4-(2-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 94821463
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
1-tert-butyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 51357520
tert-butyl 2-(2-pyridin-2-ylethylamino)acetate
CID 60680814
tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111194456
4-hydroxy-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 112530288
1-[(2-methylpropan-2-yl)oxy]-3-(2-pyridin-2-ylethyl)urea
CID 91316949
2-methoxy-2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 58929163
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
tert-butyl 4-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111192556
4-amino-3,3-dimethyl-N-(2-pyridin-2-ylethyl)butanamide
CID 115157427
tert-butyl N-[4-(2-pyridin-2-ylethylamino)cyclohexyl]carbamate
CID 68885257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate (CID 126826276) is tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)CC1(C)C(=O)NCCc1ccccn1.
What is the InChIKey of tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is RQEHVZJUGRDBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2,3)25-16(24)21-12-14(22)11-18(21,4)15(23)20-10-8-13-7-5-6-9-19-13/h5-7,9,14,22H,8,10-12H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2-methyl-2-(2-pyridin-2-ylethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 126826276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).