trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

C20H34N2O3 — CID 133111367

IUPACtrans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
SMILESC=CCC(O)(CC=C)CNC(=O)[C@@]1(C)CC[C@@H](C(=O)NCC)C1(C)C
InChIInChI=1S/C20H34N2O3/c1-7-11-20(25,12-8-2)14-22-17(24)19(6)13-10-15(18(19,4)5)16(23)21-9-3/h7-8,15,25H,1-2,9-14H2,3-6H3,(H,21,23)(H,22,24)/t15-,19+/m0/s1
InChIKeyUHNWGTTXELMHTG-HNAYVOBHSA-N
MW350.50 g/mol
LogP2.56
Rot. Bonds9

About trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide (PubChem CID 133111367) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
PubChem CID133111367
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nametrans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
SMILESC=CCC(O)(CC=C)CNC(=O)[C@@]1(C)CC[C@@H](C(=O)NCC)C1(C)C
InChIInChI=1S/C20H34N2O3/c1-7-11-20(25,12-8-2)14-22-17(24)19(6)13-10-15(18(19,4)5)16(23)21-9-3/h7-8,15,25H,1-2,9-14H2,3-6H3,(H,21,23)(H,22,24)/t15-,19+/m0/s1
InChIKeyUHNWGTTXELMHTG-HNAYVOBHSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]acetic acid
CID 135255076
trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
CID 50976826
trans-(1R,3S)-3-N-ethyl-1-N-[2-(1H-imidazol-2-yl)ethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
CID 118761460
trans-(1S,3R)-1-N-(4,5-diethyl-2-methylpyrazol-3-yl)-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
CID 164639492
trans-tert-butyl (1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylate
CID 163987470
N-ethyl-2,2,3-trimethylcyclopentane-1-carboxamide
CID 130011813
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
3-(tert-butylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 4675095
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 40600346
(3R)-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25385779

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
The IUPAC name of trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide (CID 133111367) is trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide.
What is the SMILES notation for trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
The canonical SMILES for trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide is C=CCC(O)(CC=C)CNC(=O)[C@@]1(C)CC[C@@H](C(=O)NCC)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
The InChIKey is UHNWGTTXELMHTG-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-7-11-20(25,12-8-2)14-22-17(24)19(6)13-10-15(18(19,4)5)16(23)21-9-3/h7-8,15,25H,1-2,9-14H2,3-6H3,(H,21,23)(H,22,24)/t15-,19+/m0/s1.
What are the key properties of trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide has a molecular weight of 350.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-N-ethyl-1-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide is sourced from PubChem (CID 133111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).