[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C7H13N3O4 — CID 173143788

IUPAC[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C7H13N3O4/c1-7(2,3)14-6(13)10-4(8)9-5(11)12/h1-3H3,(H,11,12)(H3,8,9,10,13)
InChIKeyPNHDOPCCOXWCBY-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.71
Rot. Bonds

About [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 173143788) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
PubChem CID173143788
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C7H13N3O4/c1-7(2,3)14-6(13)10-4(8)9-5(11)12/h1-3H3,(H,11,12)(H3,8,9,10,13)
InChIKeyPNHDOPCCOXWCBY-UHFFFAOYSA-N
XLogP0.71
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl 2-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141015215
tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate
CID 141234535
tert-butyl N-(3-aminopropanimidoyl)carbamate
CID 165429833
methyl N-(N-propanoylcarbamimidoyl)carbamate
CID 154173764
CID 162608257
CID 162608257
tert-butyl N-ethanethioylcarbamate
CID 20745944
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
CID 87503014
tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate
CID 162468618
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813

Frequently Asked Questions

What is the IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 173143788) is [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is [H]/N=C(\NC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The InChIKey is PNHDOPCCOXWCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-7(2,3)14-6(13)10-4(8)9-5(11)12/h1-3H3,(H,11,12)(H3,8,9,10,13).
What are the key properties of [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 203.20 g/mol, XLogP of 0.71, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 173143788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).