trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C20H28N2O6 — CID 8019475

IUPACtrans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCCCOc1ccc(NC(=O)NC(=O)COC(=O)[C@H]2C[C@@H]2C)cc1OCCC
InChIInChI=1S/C20H28N2O6/c1-4-8-26-16-7-6-14(11-17(16)27-9-5-2)21-20(25)22-18(23)12-28-19(24)15-10-13(15)3/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H2,21,22,23,25)/t13-,15-/m0/s1
InChIKeyIRPMNPZEAPNFDX-ZFWWWQNUSA-N
MW392.45 g/mol
LogP3.11
Rot. Bonds10

About trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 8019475) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID8019475
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nametrans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCCCOc1ccc(NC(=O)NC(=O)COC(=O)[C@H]2C[C@@H]2C)cc1OCCC
InChIInChI=1S/C20H28N2O6/c1-4-8-26-16-7-6-14(11-17(16)27-9-5-2)21-20(25)22-18(23)12-28-19(24)15-10-13(15)3/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H2,21,22,23,25)/t13-,15-/m0/s1
InChIKeyIRPMNPZEAPNFDX-ZFWWWQNUSA-N
XLogP3.11
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] propanoate
CID 7851101
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020711
cis-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776614
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5006665
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] furan-2-carboxylate
CID 7813816
N-(3,4-dipropoxyphenyl)cyclobutanecarboxamide
CID 78779732
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821118
2-hydroxyethyl N-(3,4-dipropoxyphenyl)carbamate
CID 79342252
4-amino-N-(3,4-dipropoxyphenyl)pentanamide
CID 120558926
cis-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 2097889
trans-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2097887
2-amino-N-(3,4-dipropoxyphenyl)-2-methylpropanamide;hydrochloride
CID 119265988

Frequently Asked Questions

What is the IUPAC name of trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 8019475) is trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is CCCOc1ccc(NC(=O)NC(=O)COC(=O)[C@H]2C[C@@H]2C)cc1OCCC.
What is the InChIKey of trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is IRPMNPZEAPNFDX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-4-8-26-16-7-6-14(11-17(16)27-9-5-2)21-20(25)22-18(23)12-28-19(24)15-10-13(15)3/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H2,21,22,23,25)/t13-,15-/m0/s1.
What are the key properties of trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8019475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).