ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate

C23H23N3O6 — CID 45034303

IUPACethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1ccc2c(c1)-c1ccccc1C2)C(=O)NC(=O)OCC
InChIInChI=1S/C23H23N3O6/c1-3-31-22(29)25-20(27)19(21(28)26-23(30)32-4-2)13-24-16-10-9-15-11-14-7-5-6-8-17(14)18(15)12-16/h5-10,12-13,24H,3-4,11H2,1-2H3,(H,25,27,29)(H,26,28,30)
InChIKeyRJLBLLOXFQOIIS-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.10
Rot. Bonds6

About ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate

ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate (PubChem CID 45034303) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate
PubChem CID45034303
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Nameethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1ccc2c(c1)-c1ccccc1C2)C(=O)NC(=O)OCC
InChIInChI=1S/C23H23N3O6/c1-3-31-22(29)25-20(27)19(21(28)26-23(30)32-4-2)13-24-16-10-9-15-11-14-7-5-6-8-17(14)18(15)12-16/h5-10,12-13,24H,3-4,11H2,1-2H3,(H,25,27,29)(H,26,28,30)
InChIKeyRJLBLLOXFQOIIS-UHFFFAOYSA-N
XLogP3.10
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-{[(ethoxycarbonyl)amino]carbonyl}-3-(4-toluidino)acryloylcarbamate
CID 1815359
2,7-di(Boc-amino)fluorene
CID 66910020
Ethyl 2-{[(ethoxycarbonyl)amino]carbonyl}-3-(3-toluidino)acryloylcarbamate
CID 1815222
Ethyl 2-{[(ethoxycarbonyl)amino]carbonyl}-3-(2-toluidino)acryloylcarbamate
CID 8173044
Ethyl 9h-fluoren-2-ylcarbamate
CID 232970
3-acetamido-N-(9H-fluoren-3-yl)propanamide
CID 4800501
N-(2-((9H-fluoren-2-yl)amino)-2-oxoethyl)-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 49669727
Ethyl 2-{[(ethoxycarbonyl)amino]carbonyl}-3-[3-(trifluoromethyl)anilino]acryloylcarbamate
CID 45034304
ethyl N-[1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 25000823
methyl N-[7-(methoxycarbonylamino)-9H-fluoren-2-yl]carbamate
CID 233936
2,2,2-trifluoroethyl N-[3-(9H-fluoren-2-ylamino)-3-oxopropyl]carbamate
CID 52730899
3-(9H-fluoren-2-ylamino)propanamide
CID 225623

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate (CID 45034303) is ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(=CNc1ccc2c(c1)-c1ccccc1C2)C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate?
The InChIKey is RJLBLLOXFQOIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-3-31-22(29)25-20(27)19(21(28)26-23(30)32-4-2)13-24-16-10-9-15-11-14-7-5-6-8-17(14)18(15)12-16/h5-10,12-13,24H,3-4,11H2,1-2H3,(H,25,27,29)(H,26,28,30).
What are the key properties of ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate?
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate has a molecular weight of 437.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate is sourced from PubChem (CID 45034303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).