tert-butyl 3-[bis(cyanomethyl)amino]propanoate

C11H17N3O2 — CID 116662798

IUPACtert-butyl 3-[bis(cyanomethyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CC#N)CC#N
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)4-7-14(8-5-12)9-6-13/h4,7-9H2,1-3H3
InChIKeyQLKMFKDQWZUFKX-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.07
Rot. Bonds5

About tert-butyl 3-[bis(cyanomethyl)amino]propanoate

tert-butyl 3-[bis(cyanomethyl)amino]propanoate (PubChem CID 116662798) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is tert-butyl 3-[bis(cyanomethyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[bis(cyanomethyl)amino]propanoate
PubChem CID116662798
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nametert-butyl 3-[bis(cyanomethyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CC#N)CC#N
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)4-7-14(8-5-12)9-6-13/h4,7-9H2,1-3H3
InChIKeyQLKMFKDQWZUFKX-UHFFFAOYSA-N
XLogP1.07
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate
CID 115669561
tert-butyl 3-[bis(2-methylpropyl)amino]propanoate
CID 113226672
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
CID 20740648
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-(diethylamino)butanoate
CID 122660980
tert-butyl 3-[(2-amino-2-oxoethyl)-butylamino]propanoate
CID 113226677
methyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 62028503
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl 3-[cyclopropyl(methyl)amino]propanoate
CID 115590859
tert-butyl 2-(cyanomethylamino)acetate
CID 91827792
tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
CID 52832509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis(cyanomethyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[bis(cyanomethyl)amino]propanoate (CID 116662798) is tert-butyl 3-[bis(cyanomethyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[bis(cyanomethyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[bis(cyanomethyl)amino]propanoate is CC(C)(C)OC(=O)CCN(CC#N)CC#N.
What is the InChIKey of tert-butyl 3-[bis(cyanomethyl)amino]propanoate?
The InChIKey is QLKMFKDQWZUFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)4-7-14(8-5-12)9-6-13/h4,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[bis(cyanomethyl)amino]propanoate?
tert-butyl 3-[bis(cyanomethyl)amino]propanoate has a molecular weight of 223.28 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis(cyanomethyl)amino]propanoate is sourced from PubChem (CID 116662798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).