tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate

C16H27N3O4 — CID 101037596

IUPACtert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C16H27N3O4/c1-10-7-9-19(15(22)23-16(2,3)4)12(10)14(21)18-8-5-6-11(18)13(17)20/h10-12H,5-9H2,1-4H3,(H2,17,20)/t10-,11+,12-/m0/s1
InChIKeyCIJLSIVKNWDQEM-TUAOUCFPSA-N
MW325.41 g/mol
LogP1.11
Rot. Bonds2

About tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 101037596) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID101037596
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C16H27N3O4/c1-10-7-9-19(15(22)23-16(2,3)4)12(10)14(21)18-8-5-6-11(18)13(17)20/h10-12H,5-9H2,1-4H3,(H2,17,20)/t10-,11+,12-/m0/s1
InChIKeyCIJLSIVKNWDQEM-TUAOUCFPSA-N
XLogP1.11
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
CID 107072729
tert-butyl (2R,3R)-3-amino-2-(2,3-dimethylaziridine-1-carbonyl)piperidine-1-carboxylate
CID 59094969
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2R)-2-[[(1S,2R)-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124835778
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate (CID 101037596) is tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is CIJLSIVKNWDQEM-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-10-7-9-19(15(22)23-16(2,3)4)12(10)14(21)18-8-5-6-11(18)13(17)20/h10-12H,5-9H2,1-4H3,(H2,17,20)/t10-,11+,12-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101037596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).