3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide

C12H19ClN2O2 — CID 123546278

IUPAC3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide
SMILESC=C(C(=O)NCCN1CCC(O)C1)C(Cl)=CC
InChIInChI=1S/C12H19ClN2O2/c1-3-11(13)9(2)12(17)14-5-7-15-6-4-10(16)8-15/h3,10,16H,2,4-8H2,1H3,(H,14,17)
InChIKeyOVUOHTRNFQOEFI-UHFFFAOYSA-N
MW258.75 g/mol
LogP0.87
Rot. Bonds5

About 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide

3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide (PubChem CID 123546278) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide
PubChem CID123546278
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide
SMILESC=C(C(=O)NCCN1CCC(O)C1)C(Cl)=CC
InChIInChI=1S/C12H19ClN2O2/c1-3-11(13)9(2)12(17)14-5-7-15-6-4-10(16)8-15/h3,10,16H,2,4-8H2,1H3,(H,14,17)
InChIKeyOVUOHTRNFQOEFI-UHFFFAOYSA-N
XLogP0.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]acetamide
CID 167969156
2-[(3S)-3-hydroxypyrrolidin-1-yl]ethylcarbamic acid
CID 66611497
tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373
(3R)-1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-ol
CID 94895891
5-(3-hydroxypyrrolidin-1-yl)pentanehydrazide
CID 63572255
2-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-4,5-dihydrothiepine-3-carboxamide
CID 123618228
3-[(3R)-3-hydroxypyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 78963432
(3S)-1-(2-hydroxyethyl)pyrrolidin-3-ol
CID 34177188
(3R)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolidin-3-ol
CID 82892648
1-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-3-ol
CID 131963195
1-(2-aminoethyl)pyrrolidin-3-ol;ethane
CID 145171245
1-(3-hydroxypyrrolidin-1-yl)propan-2-one
CID 23388482

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide?
The IUPAC name of 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide (CID 123546278) is 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide.
What is the SMILES notation for 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide?
The canonical SMILES for 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide is C=C(C(=O)NCCN1CCC(O)C1)C(Cl)=CC.
What is the InChIKey of 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide?
The InChIKey is OVUOHTRNFQOEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-3-11(13)9(2)12(17)14-5-7-15-6-4-10(16)8-15/h3,10,16H,2,4-8H2,1H3,(H,14,17).
What are the key properties of 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide?
3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide has a molecular weight of 258.75 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2-methylidenepent-3-enamide is sourced from PubChem (CID 123546278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).