tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate

C10H19N3O3 — CID 71283665

IUPACtert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13(11)8(14)7-5-4-6-12-7/h7,12H,4-6,11H2,1-3H3/t7-/m0/s1
InChIKeyDZBBETFUSYTYBU-ZETCQYMHSA-N
MW229.28 g/mol
LogP0.38
Rot. Bonds1

About tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate

tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate (PubChem CID 71283665) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate
PubChem CID71283665
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nametert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13(11)8(14)7-5-4-6-12-7/h7,12H,4-6,11H2,1-3H3/t7-/m0/s1
InChIKeyDZBBETFUSYTYBU-ZETCQYMHSA-N
XLogP0.38
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl N-amino-N-pyrrolidin-2-ylcarbamate
CID 174368452
tert-butyl carbamate;(2S)-pyrrolidine-2-carboxylic acid
CID 69016089
N,N-dimethylpyrrolidine-2-carboxamide
CID 14282308
(2S)-N-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
CID 82724337
(2S)-N,N-dimethylpyrrolidine-2-carboxamide;molecular hydrogen
CID 143692131
(2S)-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 23520170
(2R)-N-tert-butyl-N-methylpiperidine-2-carboxamide
CID 130877800
2-[ethyl(pyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62819730
chloromethane;(2R)-pyrrolidine-2-carboxamide
CID 143336240
(2S)-N,N-dimethylpyrrolidine-2-carboxamide;ethane;molecular hydrogen
CID 143691974
(2R)-N,N-diethylpyrrolidine-2-carboxamide
CID 952316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate (CID 71283665) is tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate is CC(C)(C)OC(=O)N(N)C(=O)[C@@H]1CCCN1.
What is the InChIKey of tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
The InChIKey is DZBBETFUSYTYBU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13(11)8(14)7-5-4-6-12-7/h7,12H,4-6,11H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate has a molecular weight of 229.28 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[(2S)-pyrrolidine-2-carbonyl]carbamate is sourced from PubChem (CID 71283665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).