3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid

C13H16N2O4 — CID 174515075

IUPAC3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid
SMILESCCCCOC(=O)Nc1ccncc1C=CC(=O)O
InChIInChI=1S/C13H16N2O4/c1-2-3-8-19-13(18)15-11-6-7-14-9-10(11)4-5-12(16)17/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyQVSQPCJKWZFZJS-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid

3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid (PubChem CID 174515075) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid
PubChem CID174515075
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid
SMILESCCCCOC(=O)Nc1ccncc1C=CC(=O)O
InChIInChI=1S/C13H16N2O4/c1-2-3-8-19-13(18)15-11-6-7-14-9-10(11)4-5-12(16)17/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyQVSQPCJKWZFZJS-UHFFFAOYSA-N
XLogP2.53
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
butyl N-[4-(4-fluoro-2-methylphenyl)-3-pyridinyl]carbamate
CID 123490166
3-[4-[butyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135062
butyl N-(6-chloro-3-formyl-2-pyridinyl)carbamate
CID 178077855
(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid
CID 89261224
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
3-(butoxycarbonylamino)benzoic acid
CID 70253445
3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135005
butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
CID 102320315
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid (CID 174515075) is 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid is CCCCOC(=O)Nc1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QVSQPCJKWZFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-3-8-19-13(18)15-11-6-7-14-9-10(11)4-5-12(16)17/h4-7,9H,2-3,8H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid?
3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butoxycarbonylamino)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 174515075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).