acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate

C11H21N3O4 — CID 138041026

IUPACacetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)C1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H17N3O2.C2H4O2/c1-8(2,3)14-7(13)12-9(4-5-9)6(10)11;1-2(3)4/h4-5H2,1-3H3,(H3,10,11)(H,12,13);1H3,(H,3,4)
InChIKeyDDGJESFTANTDIS-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.07
Rot. Bonds2

About acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate

acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate (PubChem CID 138041026) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate
PubChem CID138041026
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nameacetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)C1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H17N3O2.C2H4O2/c1-8(2,3)14-7(13)12-9(4-5-9)6(10)11;1-2(3)4/h4-5H2,1-3H3,(H3,10,11)(H,12,13);1H3,(H,3,4)
InChIKeyDDGJESFTANTDIS-UHFFFAOYSA-N
XLogP1.07
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.07
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

tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
CID 167720461
tert-butyl N-[1-[(1,4-dimethylpiperidin-4-yl)carbamoyl]cyclopropyl]carbamate
CID 134435769
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
acetic acid;tert-butyl N-aminocarbamate
CID 174608013
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate?
The IUPAC name of acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate (CID 138041026) is acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate?
The canonical SMILES for acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate is CC(=O)O.[H]/N=C(\N)C1(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate?
The InChIKey is DDGJESFTANTDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2.C2H4O2/c1-8(2,3)14-7(13)12-9(4-5-9)6(10)11;1-2(3)4/h4-5H2,1-3H3,(H3,10,11)(H,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate?
acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate has a molecular weight of 259.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-(1-carbamimidoylcyclopropyl)carbamate is sourced from PubChem (CID 138041026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).