tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate

C10H19N3O3 — CID 21308807

IUPACtert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-6(11)4-7(13)8(12)14/h6-7H,4-5,11H2,1-3H3,(H2,12,14)/t6-,7-/m0/s1
InChIKeySTHIOGWYFJMGBK-BQBZGAKWSA-N
MW229.28 g/mol
LogP-0.19
Rot. Bonds1

About tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate (PubChem CID 21308807) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
PubChem CID21308807
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nametert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-6(11)4-7(13)8(12)14/h6-7H,4-5,11H2,1-3H3,(H2,12,14)/t6-,7-/m0/s1
InChIKeySTHIOGWYFJMGBK-BQBZGAKWSA-N
XLogP-0.19
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
tert-butyl (2S,4R)-2-carbamoyl-4-carbamoyloxypyrrolidine-1-carboxylate
CID 56632300
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
1-O-tert-butyl 2-O-methyl (2S,5S)-5-aminopiperidine-1,2-dicarboxylate
CID 118989052
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 165453989
tert-butyl (2R)-2-carbamoyl-5-methylsulfanylpiperidine-1-carboxylate
CID 155245632
tert-butyl (2R,5S)-5-amino-2-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 145444299
tert-butyl (3S,5S)-3-amino-5-hydroxypiperidine-1-carboxylate
CID 124510092
tert-butyl 3-amino-5-hydroxypiperidine-1-carboxylate
CID 83680140
tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134374091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate (CID 21308807) is tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate?
The InChIKey is STHIOGWYFJMGBK-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-6(11)4-7(13)8(12)14/h6-7H,4-5,11H2,1-3H3,(H2,12,14)/t6-,7-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 21308807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).