pentyl 2-(butoxycarbonylamino)acetate

C12H23NO4 — CID 6422768

IUPACpentyl 2-(butoxycarbonylamino)acetate
SMILESCCCCCOC(=O)CNC(=O)OCCCC
InChIInChI=1S/C12H23NO4/c1-3-5-7-9-16-11(14)10-13-12(15)17-8-6-4-2/h3-10H2,1-2H3,(H,13,15)
InChIKeyOBEJOHSTOCQDEA-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.25
Rot. Bonds9

About pentyl 2-(butoxycarbonylamino)acetate

pentyl 2-(butoxycarbonylamino)acetate (PubChem CID 6422768) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is pentyl 2-(butoxycarbonylamino)acetate.

Molecular Properties

Compound Namepentyl 2-(butoxycarbonylamino)acetate
PubChem CID6422768
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepentyl 2-(butoxycarbonylamino)acetate
SMILESCCCCCOC(=O)CNC(=O)OCCCC
InChIInChI=1S/C12H23NO4/c1-3-5-7-9-16-11(14)10-13-12(15)17-8-6-4-2/h3-10H2,1-2H3,(H,13,15)
InChIKeyOBEJOHSTOCQDEA-UHFFFAOYSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
4-methylpentyl 2-(butoxycarbonylamino)acetate
CID 6422769
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472
propyl 2-(2-methoxyethoxycarbonylamino)acetate
CID 91693785
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
ethyl 2-(propoxycarbonylamino)acetate
CID 6422290
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
undecyl N-octylcarbamate
CID 168918698

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(butoxycarbonylamino)acetate?
The IUPAC name of pentyl 2-(butoxycarbonylamino)acetate (CID 6422768) is pentyl 2-(butoxycarbonylamino)acetate.
What is the SMILES notation for pentyl 2-(butoxycarbonylamino)acetate?
The canonical SMILES for pentyl 2-(butoxycarbonylamino)acetate is CCCCCOC(=O)CNC(=O)OCCCC.
What is the InChIKey of pentyl 2-(butoxycarbonylamino)acetate?
The InChIKey is OBEJOHSTOCQDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-5-7-9-16-11(14)10-13-12(15)17-8-6-4-2/h3-10H2,1-2H3,(H,13,15).
What are the key properties of pentyl 2-(butoxycarbonylamino)acetate?
pentyl 2-(butoxycarbonylamino)acetate has a molecular weight of 245.32 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(butoxycarbonylamino)acetate is sourced from PubChem (CID 6422768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).