ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate

C24H42N2O3 — CID 66863279

IUPACethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESC=CCN(CC=C)[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)(C)C
InChIInChI=1S/C24H42N2O3/c1-9-14-26(15-10-2)20-16-18(23(27)28-13-5)17-21(29-19(11-3)12-4)22(20)25-24(6,7)8/h9-10,17,19-22,25H,1-2,11-16H2,3-8H3/t20-,21+,22+/m0/s1
InChIKeyNTHKNTJHXNPWDJ-BHDDXSALSA-N
MW406.61 g/mol
LogP4.25
Rot. Bonds12

About ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 66863279) has the molecular formula C24H42N2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID66863279
Molecular FormulaC24H42N2O3
Molecular Weight406.61 g/mol
Exact Mass406.32
IUPAC Nameethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESC=CCN(CC=C)[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)(C)C
InChIInChI=1S/C24H42N2O3/c1-9-14-26(15-10-2)20-16-18(23(27)28-13-5)17-21(29-19(11-3)12-4)22(20)25-24(6,7)8/h9-10,17,19-22,25H,1-2,11-16H2,3-8H3/t20-,21+,22+/m0/s1
InChIKeyNTHKNTJHXNPWDJ-BHDDXSALSA-N
XLogP4.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 66863279) is ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate is C=CCN(CC=C)[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)(C)C.
What is the InChIKey of ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is NTHKNTJHXNPWDJ-BHDDXSALSA-N. The full InChI is InChI=1S/C24H42N2O3/c1-9-14-26(15-10-2)20-16-18(23(27)28-13-5)17-21(29-19(11-3)12-4)22(20)25-24(6,7)8/h9-10,17,19-22,25H,1-2,11-16H2,3-8H3/t20-,21+,22+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 406.61 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-5-[bis(prop-2-enyl)amino]-4-(tert-butylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 66863279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).