tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate

C10H17N3O4 — CID 175135124

IUPACtert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NN=O)C1
InChIInChI=1S/C10H17N3O4/c1-10(2,3)17-9(15)13-5-4-7(6-13)8(14)11-12-16/h7H,4-6H2,1-3H3,(H,11,14,16)
InChIKeyVKDVFYLIZCMTNA-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.04
Rot. Bonds2

About tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 175135124) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
PubChem CID175135124
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Nametert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NN=O)C1
InChIInChI=1S/C10H17N3O4/c1-10(2,3)17-9(15)13-5-4-7(6-13)8(14)11-12-16/h7H,4-6H2,1-3H3,(H,11,14,16)
InChIKeyVKDVFYLIZCMTNA-UHFFFAOYSA-N
XLogP1.04
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
CID 165467177
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
CID 163488927
tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate
CID 139580386
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 159796721

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate (CID 175135124) is tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NN=O)C1.
What is the InChIKey of tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is VKDVFYLIZCMTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-10(2,3)17-9(15)13-5-4-7(6-13)8(14)11-12-16/h7H,4-6H2,1-3H3,(H,11,14,16).
What are the key properties of tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175135124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).