tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one

C17H29ClN2O4 — CID 158678586

IUPACtert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one
SMILESCCC(=O)C1(NC(=O)OC(C)(C)C)CC1.CCC(=O)C1(NCl)CC1
InChIInChI=1S/C11H19NO3.C6H10ClNO/c1-5-8(13)11(6-7-11)12-9(14)15-10(2,3)4;1-2-5(9)6(8-7)3-4-6/h5-7H2,1-4H3,(H,12,14);8H,2-4H2,1H3
InChIKeyIEVGJEKDJMEUJJ-UHFFFAOYSA-N
MW360.88 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one

tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one (PubChem CID 158678586) has the molecular formula C17H29ClN2O4 and a molecular weight of 360.88 g/mol. Its IUPAC name is tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one.

Molecular Properties

Compound Nametert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one
PubChem CID158678586
Molecular FormulaC17H29ClN2O4
Molecular Weight360.88 g/mol
Exact Mass360.18
IUPAC Nametert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one
SMILESCCC(=O)C1(NC(=O)OC(C)(C)C)CC1.CCC(=O)C1(NCl)CC1
InChIInChI=1S/C11H19NO3.C6H10ClNO/c1-5-8(13)11(6-7-11)12-9(14)15-10(2,3)4;1-2-5(9)6(8-7)3-4-6/h5-7H2,1-4H3,(H,12,14);8H,2-4H2,1H3
InChIKeyIEVGJEKDJMEUJJ-UHFFFAOYSA-N
XLogP3.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one?
The IUPAC name of tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one (CID 158678586) is tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one.
What is the SMILES notation for tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one?
The canonical SMILES for tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one is CCC(=O)C1(NC(=O)OC(C)(C)C)CC1.CCC(=O)C1(NCl)CC1.
What is the InChIKey of tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one?
The InChIKey is IEVGJEKDJMEUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C6H10ClNO/c1-5-8(13)11(6-7-11)12-9(14)15-10(2,3)4;1-2-5(9)6(8-7)3-4-6/h5-7H2,1-4H3,(H,12,14);8H,2-4H2,1H3.
What are the key properties of tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one?
tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one has a molecular weight of 360.88 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-propanoylcyclopropyl)carbamate;1-[1-(chloroamino)cyclopropyl]propan-1-one is sourced from PubChem (CID 158678586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).