tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate

C10H19N3O3 — CID 152648793

IUPACtert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
SMILES[H]/N=C(\N)N(CCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13(8(11)12)6-4-5-7-14/h7H,4-6H2,1-3H3,(H3,11,12)
InChIKeyZHCQQYYERFLENV-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.10
Rot. Bonds4

About tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate

tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate (PubChem CID 152648793) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
PubChem CID152648793
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nametert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
SMILES[H]/N=C(\N)N(CCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13(8(11)12)6-4-5-7-14/h7H,4-6H2,1-3H3,(H3,11,12)
InChIKeyZHCQQYYERFLENV-UHFFFAOYSA-N
XLogP1.10
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
CID 23513566
tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 70102944
tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
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tert-butyl N-(2-hydroxyethyl)-N-(2-methoxyethyl)carbamate;tetradecanal
CID 178107903
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656
tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 148546672
tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride
CID 126812317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate (CID 152648793) is tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate is [H]/N=C(\N)N(CCCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate?
The InChIKey is ZHCQQYYERFLENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13(8(11)12)6-4-5-7-14/h7H,4-6H2,1-3H3,(H3,11,12).
What are the key properties of tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate?
tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate has a molecular weight of 229.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate is sourced from PubChem (CID 152648793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).