tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate

C18H34N4O4 — CID 22500455

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN1CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O4/c1-17(2,3)25-15(23)20-14(21-16(24)26-18(4,5)6)19-10-9-13-22-11-7-8-12-22/h7-13H2,1-6H3,(H2,19,20,21,23,24)
InChIKeyYAGCJKKNZHULRG-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate (PubChem CID 22500455) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
PubChem CID22500455
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN1CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N4O4/c1-17(2,3)25-15(23)20-14(21-16(24)26-18(4,5)6)19-10-9-13-22-11-7-8-12-22/h7-13H2,1-6H3,(H2,19,20,21,23,24)
InChIKeyYAGCJKKNZHULRG-UHFFFAOYSA-N
XLogP2.88
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate (CID 22500455) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCN1CCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
The InChIKey is YAGCJKKNZHULRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4/c1-17(2,3)25-15(23)20-14(21-16(24)26-18(4,5)6)19-10-9-13-22-11-7-8-12-22/h7-13H2,1-6H3,(H2,19,20,21,23,24).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate has a molecular weight of 370.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate is sourced from PubChem (CID 22500455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).