tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate

C10H19N3O3 — CID 142039027

IUPACtert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate
SMILES[H]/N=C(\C)NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O3/c1-7(11)13-8(14)5-6-12-9(15)16-10(2,3)4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14)
InChIKeyBRPJNTMEOXIQTO-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.01
Rot. Bonds3

About tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate

tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate (PubChem CID 142039027) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate
PubChem CID142039027
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nametert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate
SMILES[H]/N=C(\C)NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O3/c1-7(11)13-8(14)5-6-12-9(15)16-10(2,3)4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14)
InChIKeyBRPJNTMEOXIQTO-UHFFFAOYSA-N
XLogP1.01
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
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 (3-amino-3-iminopropyl)carbamate
CID 12715858
tert-butyl N-[3-[ethanimidoyl(propyl)amino]propyl]carbamate
CID 118689355
tert-butyl N-[2-(ethanimidoylamino)-2-oxoethyl]carbamate
CID 166686997
tert-butyl N-[3-[(C-methoxycarbonimidoyl)amino]-3-oxopropyl]carbamate
CID 172844320
tert-butyl N-[(2S)-1-oxo-1-(propanimidoylamino)propan-2-yl]carbamate
CID 176413976
tert-butyl 6-[(3-amino-3-oxopropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397935
tert-butyl 6-[[3-(dimethylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397962
tert-butyl 6-[[3-(methylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398086
tert-butyl 6-[[3-oxo-3-(propylamino)propyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398088
tert-butyl 6-[[3-(ethylamino)-3-oxopropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate (CID 142039027) is tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate is [H]/N=C(\C)NC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate?
The InChIKey is BRPJNTMEOXIQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-7(11)13-8(14)5-6-12-9(15)16-10(2,3)4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14).
What are the key properties of tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate has a molecular weight of 229.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(ethanimidoylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 142039027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).