tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

C18H27N3O3 — CID 122151475

IUPACtert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N(C)Cc1ccccn1
InChIInChI=1S/C18H27N3O3/c1-13-10-21(17(23)24-18(2,3)4)12-15(13)16(22)20(5)11-14-8-6-7-9-19-14/h6-9,13,15H,10-12H2,1-5H3/t13-,15-/m1/s1
InChIKeySQIYPSYRRARSPR-UKRRQHHQSA-N
MW333.43 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 122151475) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID122151475
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N(C)Cc1ccccn1
InChIInChI=1S/C18H27N3O3/c1-13-10-21(17(23)24-18(2,3)4)12-15(13)16(22)20(5)11-14-8-6-7-9-19-14/h6-9,13,15H,10-12H2,1-5H3/t13-,15-/m1/s1
InChIKeySQIYPSYRRARSPR-UKRRQHHQSA-N
XLogP2.54
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75387475
1-(2,2-dimethylpropanoyl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 86824162
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 7135712
tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75447651
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
trans-(1S,2S)-2-(3,4-dichlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 95247432
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate (CID 122151475) is tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N(C)Cc1ccccn1.
What is the InChIKey of tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SQIYPSYRRARSPR-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-10-21(17(23)24-18(2,3)4)12-15(13)16(22)20(5)11-14-8-6-7-9-19-14/h6-9,13,15H,10-12H2,1-5H3/t13-,15-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122151475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).