butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine

C10H19N3O3 — CID 158486467

IUPACbutyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine
SMILESC#CCN.CCCCOC(=O)CNC(N)=O
InChIInChI=1S/C7H14N2O3.C3H5N/c1-2-3-4-12-6(10)5-9-7(8)11;1-2-3-4/h2-5H2,1H3,(H3,8,9,11);1H,3-4H2
InChIKeyHIDSTSYJHSXTBG-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.42
Rot. Bonds5

About butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine

butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine (PubChem CID 158486467) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine.

Molecular Properties

Compound Namebutyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine
PubChem CID158486467
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Namebutyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine
SMILESC#CCN.CCCCOC(=O)CNC(N)=O
InChIInChI=1S/C7H14N2O3.C3H5N/c1-2-3-4-12-6(10)5-9-7(8)11;1-2-3-4/h2-5H2,1H3,(H3,8,9,11);1H,3-4H2
InChIKeyHIDSTSYJHSXTBG-UHFFFAOYSA-N
XLogP-0.42
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(but-3-yn-2-ylamino)acetate
CID 114416491
butyl 2-(pent-4-ynylamino)acetate
CID 106221090
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
butyl 2-(methylamino)acetate;methane
CID 157477406
10-O-butyl 1-O-methyl decanedioate
CID 22057000
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
butyl 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]acetate
CID 104580235
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 83014680
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848

Frequently Asked Questions

What is the IUPAC name of butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine?
The IUPAC name of butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine (CID 158486467) is butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine.
What is the SMILES notation for butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine?
The canonical SMILES for butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine is C#CCN.CCCCOC(=O)CNC(N)=O.
What is the InChIKey of butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine?
The InChIKey is HIDSTSYJHSXTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3.C3H5N/c1-2-3-4-12-6(10)5-9-7(8)11;1-2-3-4/h2-5H2,1H3,(H3,8,9,11);1H,3-4H2.
What are the key properties of butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine?
butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine has a molecular weight of 229.28 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(carbamoylamino)acetate;prop-2-yn-1-amine is sourced from PubChem (CID 158486467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).