tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate

C13H25N3O3 — CID 102225547

IUPACtert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCNCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)16-9-5-6-10(16)11(17)15-8-7-14-4/h10,14H,5-9H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyZGKCDFJTUVUJCU-JTQLQIEISA-N
MW271.36 g/mol
LogP0.72
Rot. Bonds4

About tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 102225547) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID102225547
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCNCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)16-9-5-6-10(16)11(17)15-8-7-14-4/h10,14H,5-9H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyZGKCDFJTUVUJCU-JTQLQIEISA-N
XLogP0.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl 2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142730493
tert-butyl 2-[(2-oxo-2-piperidin-1-ylethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110633567
tert-butyl (2R)-2-[[(1S,2R)-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124835778
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 11057426
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 102225547) is tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate is CNCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZGKCDFJTUVUJCU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)16-9-5-6-10(16)11(17)15-8-7-14-4/h10,14H,5-9H2,1-4H3,(H,15,17)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).