(3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate

C12H17N3O4 — CID 22363230

IUPAC(3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate
SMILESCCCCOc1cccnc1OC(=O)NC(=O)CN
InChIInChI=1S/C12H17N3O4/c1-2-3-7-18-9-5-4-6-14-11(9)19-12(17)15-10(16)8-13/h4-6H,2-3,7-8,13H2,1H3,(H,15,16,17)
InChIKeyZOFOMDNRQAKIGS-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.83
Rot. Bonds6

About (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate

(3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate (PubChem CID 22363230) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate.

Molecular Properties

Compound Name(3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate
PubChem CID22363230
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate
SMILESCCCCOc1cccnc1OC(=O)NC(=O)CN
InChIInChI=1S/C12H17N3O4/c1-2-3-7-18-9-5-4-6-14-11(9)19-12(17)15-10(16)8-13/h4-6H,2-3,7-8,13H2,1H3,(H,15,16,17)
InChIKeyZOFOMDNRQAKIGS-UHFFFAOYSA-N
XLogP0.83
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate?
The IUPAC name of (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate (CID 22363230) is (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate.
What is the SMILES notation for (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate?
The canonical SMILES for (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate is CCCCOc1cccnc1OC(=O)NC(=O)CN.
What is the InChIKey of (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate?
The InChIKey is ZOFOMDNRQAKIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-3-7-18-9-5-4-6-14-11(9)19-12(17)15-10(16)8-13/h4-6H,2-3,7-8,13H2,1H3,(H,15,16,17).
What are the key properties of (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate?
(3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate has a molecular weight of 267.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-2-pyridinyl) N-(2-aminoacetyl)carbamate is sourced from PubChem (CID 22363230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).