benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate

C21H31NO3 — CID 155257802

IUPACbenzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate
SMILESCC(C)(C)NC(=O)CCC/C=C\C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO3/c1-20(2,3)22-18(23)14-10-7-11-15-21(4,5)19(24)25-16-17-12-8-6-9-13-17/h6,8-9,11-13,15H,7,10,14,16H2,1-5H3,(H,22,23)/b15-11-
InChIKeyNIDOVAVUXLQPNF-PTNGSMBKSA-N
MW345.48 g/mol
LogP4.40
Rot. Bonds8

About benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate

benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate (PubChem CID 155257802) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate.

Molecular Properties

Compound Namebenzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate
PubChem CID155257802
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namebenzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate
SMILESCC(C)(C)NC(=O)CCC/C=C\C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO3/c1-20(2,3)22-18(23)14-10-7-11-15-21(4,5)19(24)25-16-17-12-8-6-9-13-17/h6,8-9,11-13,15H,7,10,14,16H2,1-5H3,(H,22,23)/b15-11-
InChIKeyNIDOVAVUXLQPNF-PTNGSMBKSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(Benzyloxy)-N~1~,N~6~-di-tert-butylhexanediimidic acid
CID 59311
Benzyl 3-(5-oxopyrrolidin-2-YL)propanoate
CID 15588871
Benzyl 6-(2-iodoacetamido)hexanoate
CID 71372037
Benzyl 5-(2-iodoacetamido)pentanoate
CID 71372039
dl-2-Acetamido-4-benzyloxy-2-methylbutyric acid
CID 265538
Benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 162407879
benzyl N-(2-methyl-4-oxopentan-2-yl)carbamate
CID 10214608
benzyl N-tert-butylcarbamate
CID 10443010
methyl (2R)-2-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 139248268
Benzyl 6-(methoxyamino)-6-oxohexanoate
CID 177217595
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
Benzyl 1-aminocyclopentane-1-carboxylate
CID 231228

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate?
The IUPAC name of benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate (CID 155257802) is benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate.
What is the SMILES notation for benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate?
The canonical SMILES for benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate is CC(C)(C)NC(=O)CCC/C=C\C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate?
The InChIKey is NIDOVAVUXLQPNF-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20(2,3)22-18(23)14-10-7-11-15-21(4,5)19(24)25-16-17-12-8-6-9-13-17/h6,8-9,11-13,15H,7,10,14,16H2,1-5H3,(H,22,23)/b15-11-.
What are the key properties of benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate?
benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate has a molecular weight of 345.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-8-(tert-butylamino)-2,2-dimethyl-8-oxooct-3-enoate is sourced from PubChem (CID 155257802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).