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

C12H13N3O5 — CID 83204290

IUPAC(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESNC(=O)OCCNC(=O)c1ccncc1/C=C/C(=O)O
InChIInChI=1S/C12H13N3O5/c13-12(19)20-6-5-15-11(18)9-3-4-14-7-8(9)1-2-10(16)17/h1-4,7H,5-6H2,(H2,13,19)(H,15,18)(H,16,17)/b2-1+
InChIKeyHCMCKORFBCPWFG-OWOJBTEDSA-N
MW279.25 g/mol
LogP0.00
Rot. Bonds6

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

(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 83204290) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID83204290
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESNC(=O)OCCNC(=O)c1ccncc1/C=C/C(=O)O
InChIInChI=1S/C12H13N3O5/c13-12(19)20-6-5-15-11(18)9-3-4-14-7-8(9)1-2-10(16)17/h1-4,7H,5-6H2,(H2,13,19)(H,15,18)(H,16,17)/b2-1+
InChIKeyHCMCKORFBCPWFG-OWOJBTEDSA-N
XLogP0.00
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
2-[[3-(ethylamino)pyridine-4-carbonyl]amino]ethyl carbamate
CID 105071026
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
3-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135005
2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate
CID 83203212
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135340
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135081
(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 80743895
3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135373
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 83204290) is (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is NC(=O)OCCNC(=O)c1ccncc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HCMCKORFBCPWFG-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H13N3O5/c13-12(19)20-6-5-15-11(18)9-3-4-14-7-8(9)1-2-10(16)17/h1-4,7H,5-6H2,(H2,13,19)(H,15,18)(H,16,17)/b2-1+.
What are the key properties of (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 279.25 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 83204290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).