tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate

C18H32N4O3 — CID 90899959

IUPACtert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
SMILES[H]/N=C(/C/C(=N\C)NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32N4O3/c1-17(2,3)13(19)11-14(20-7)21-15(23)12-9-8-10-22(12)16(24)25-18(4,5)6/h12,19H,8-11H2,1-7H3,(H,20,21,23)/b19-13-
InChIKeyDEEVMFPESXNTBA-UYRXBGFRSA-N
MW352.48 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90899959) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90899959
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Nametert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
SMILES[H]/N=C(/C/C(=N\C)NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32N4O3/c1-17(2,3)13(19)11-14(20-7)21-15(23)12-9-8-10-22(12)16(24)25-18(4,5)6/h12,19H,8-11H2,1-7H3,(H,20,21,23)/b19-13-
InChIKeyDEEVMFPESXNTBA-UYRXBGFRSA-N
XLogP2.99
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl 2-[[C,N-bis(ethenyl)carbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
CID 123959845
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl 2-(methanidylcarbamoyl)pyrrolidine-1-carboxylate;chromium
CID 173484458
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
2-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 12990507
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2R)-2-[[(1S,2R)-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124835778
2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid
CID 90795195
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90899959) is tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate is [H]/N=C(/C/C(=N\C)NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DEEVMFPESXNTBA-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-17(2,3)13(19)11-14(20-7)21-15(23)12-9-8-10-22(12)16(24)25-18(4,5)6/h12,19H,8-11H2,1-7H3,(H,20,21,23)/b19-13-.
What are the key properties of tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90899959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).