tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate

C10H19N3O4 — CID 165125174

IUPACtert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate
SMILESCO/C(N)=N\C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-10(2,3)17-9(15)12-6-5-7(14)13-8(11)16-4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14)
InChIKeyXFEVCEAMGLHGSM-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.39
Rot. Bonds3

About tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate (PubChem CID 165125174) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate
PubChem CID165125174
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Nametert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate
SMILESCO/C(N)=N\C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-10(2,3)17-9(15)12-6-5-7(14)13-8(11)16-4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14)
InChIKeyXFEVCEAMGLHGSM-UHFFFAOYSA-N
XLogP0.39
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.39
H-Bond Donors ≤ 52
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-(2-(methoxy(methyl)carbamoyl)ethyl)carbamate
CID 10823469
Carbamic acid, (3-amino-2-methyl-3-oxopropyl)-, 1,1-dimethylethyl ester
CID 23446090
tert-butyl N-{2-[(3-aminopropyl)carbamoyl]ethyl}carbamate
CID 156530853
tert-butyl N-[3-(3-aminopropanamido)propyl]carbamate
CID 177799571
(3-Tert-Butoxycarbonylamino-2-carbamoyl-propyl)-carbamic acid tert-butyl ester
CID 375634
tert-Butyl (3-amino-3-oxopropyl)carbamate
CID 15429099
tert-Butyl (3-(methylamino)-3-oxopropyl)carbamate
CID 15546845
Tert-butyl N-[2-(dimethylcarbamoyl)ethyl]carbamate
CID 18435495
((R)-2-carbamoyl-propyl)-carbamic acid tert-butyl ester
CID 22845901
tert-Butyl (3-(ethylamino)-3-oxopropyl)carbamate
CID 24689219
Tert-butyl (3-oxo-3-(propylamino)propyl)carbamate
CID 24689269
[2-(Methoxymethyl-carbamoyl)-ethyl]-carbamic acid tert-butyl ester
CID 86584230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate (CID 165125174) is tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate is CO/C(N)=N\C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate?
The InChIKey is XFEVCEAMGLHGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-10(2,3)17-9(15)12-6-5-7(14)13-8(11)16-4/h5-6H2,1-4H3,(H,12,15)(H2,11,13,14).
What are the key properties of tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate has a molecular weight of 245.28 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 165125174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).