[1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid

C25H38N2O10 — CID 88633380

IUPAC[1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid
SMILESC=CC(=O)OC1CCCCC1(CC1(N(OCC)C(=O)O)CCCCC1OC(=O)C=C)N(OCC)C(=O)O
InChIInChI=1S/C25H38N2O10/c1-5-20(28)36-18-13-9-11-15-24(18,26(22(30)31)34-7-3)17-25(27(23(32)33)35-8-4)16-12-10-14-19(25)37-21(29)6-2/h5-6,18-19H,1-2,7-17H2,3-4H3,(H,30,31)(H,32,33)
InChIKeyWWOKMMCEGZAYHU-UHFFFAOYSA-N
MW526.58 g/mol
LogP4.06
Rot. Bonds12

About [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid

[1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid (PubChem CID 88633380) has the molecular formula C25H38N2O10 and a molecular weight of 526.58 g/mol. Its IUPAC name is [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid.

Molecular Properties

Compound Name[1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid
PubChem CID88633380
Molecular FormulaC25H38N2O10
Molecular Weight526.58 g/mol
Exact Mass526.25
IUPAC Name[1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid
SMILESC=CC(=O)OC1CCCCC1(CC1(N(OCC)C(=O)O)CCCCC1OC(=O)C=C)N(OCC)C(=O)O
InChIInChI=1S/C25H38N2O10/c1-5-20(28)36-18-13-9-11-15-24(18,26(22(30)31)34-7-3)17-25(27(23(32)33)35-8-4)16-12-10-14-19(25)37-21(29)6-2/h5-6,18-19H,1-2,7-17H2,3-4H3,(H,30,31)(H,32,33)
InChIKeyWWOKMMCEGZAYHU-UHFFFAOYSA-N
XLogP4.06
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2-dihydroxycyclohexyl) prop-2-enoate
CID 156755647
spiro[4.6]undecan-4-yl prop-2-enoate
CID 164546838
(2-ethyl-2-methylcyclopentyl) 2-methylprop-2-enoate;(2-ethyl-2-methylcyclopentyl) prop-2-enoate
CID 175512236
[ethoxy-[1-[[1-[ethoxy(prop-2-enoyloxy)carbamoyl]cyclohexyl]methyl]cyclohexanecarbonyl]amino] prop-2-enoate
CID 54003187
cyclododecyl prop-2-enoate;prop-2-enoic acid
CID 162264812
(1-cyclohexyl-2-prop-2-enoyloxycyclohexyl) 2-methylprop-2-enoate
CID 141485230
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 150323140
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
(1-butyl-2-methoxycyclohexyl) prop-2-enoate
CID 58734591
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274
[(1S,4S)-4-ethyl-2,2,3,3-tetramethylcyclopentyl] prop-2-enoate
CID 174020370
1-bicyclo[4.4.3]tridecanyl prop-2-enoate
CID 169221780

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid?
The IUPAC name of [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid (CID 88633380) is [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid.
What is the SMILES notation for [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid?
The canonical SMILES for [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid is C=CC(=O)OC1CCCCC1(CC1(N(OCC)C(=O)O)CCCCC1OC(=O)C=C)N(OCC)C(=O)O.
What is the InChIKey of [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid?
The InChIKey is WWOKMMCEGZAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O10/c1-5-20(28)36-18-13-9-11-15-24(18,26(22(30)31)34-7-3)17-25(27(23(32)33)35-8-4)16-12-10-14-19(25)37-21(29)6-2/h5-6,18-19H,1-2,7-17H2,3-4H3,(H,30,31)(H,32,33).
What are the key properties of [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid?
[1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid has a molecular weight of 526.58 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[carboxy(ethoxy)amino]-2-prop-2-enoyloxycyclohexyl]methyl]-2-prop-2-enoyloxycyclohexyl]-ethoxycarbamic acid is sourced from PubChem (CID 88633380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).