(2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide

C17H23FN4O2 — CID 100839499

IUPAC(2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)N1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN4O2/c1-3-9-19-16(23)12(2)22-10-8-15(11-22)21-17(24)20-14-6-4-13(18)5-7-14/h3-7,12,15H,1,8-11H2,2H3,(H,19,23)(H2,20,21,24)/t12-,15+/m0/s1
InChIKeyKDQDJJUVNRGFEO-SWLSCSKDSA-N
MW334.40 g/mol
LogP1.71
Rot. Bonds6

About (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide

(2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide (PubChem CID 100839499) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide
PubChem CID100839499
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name(2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)N1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN4O2/c1-3-9-19-16(23)12(2)22-10-8-15(11-22)21-17(24)20-14-6-4-13(18)5-7-14/h3-7,12,15H,1,8-11H2,2H3,(H,19,23)(H2,20,21,24)/t12-,15+/m0/s1
InChIKeyKDQDJJUVNRGFEO-SWLSCSKDSA-N
XLogP1.71
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.71
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

(2R)-N-carbamoyl-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]propanamide
CID 98753870
1-[(3R)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 100839495
1-(4-fluorophenyl)-3-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-prop-2-enylpropanamide
CID 63267346
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516
1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-4-carboxylic acid
CID 43385844
2-[4-(1-hydroxyethyl)piperidin-1-yl]-N-prop-2-enylpropanamide
CID 56787482
(2S)-2-[3-(2-fluorophenoxy)azetidin-1-yl]-N-prop-2-enylpropanamide
CID 124757769
3-[(3S)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 95296194
1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
1-(4-fluorophenyl)-3-[(3R)-1-(2-methylbenzoyl)pyrrolidin-3-yl]urea
CID 95288232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide (CID 100839499) is (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)N1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide?
The InChIKey is KDQDJJUVNRGFEO-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-3-9-19-16(23)12(2)22-10-8-15(11-22)21-17(24)20-14-6-4-13(18)5-7-14/h3-7,12,15H,1,8-11H2,2H3,(H,19,23)(H2,20,21,24)/t12-,15+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide?
(2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide has a molecular weight of 334.40 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 100839499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).