tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate

C19H23FN2O3 — CID 164642366

IUPACtert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC#CC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C19H23FN2O3/c1-5-7-17(23)22-11-15(13-8-6-9-14(20)10-13)16(12-22)21-18(24)25-19(2,3)4/h6,8-10,15-16H,11-12H2,1-4H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyUKSQCTJXXIMFDL-CVEARBPZSA-N
MW346.40 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 164642366) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID164642366
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Nametert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC#CC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C19H23FN2O3/c1-5-7-17(23)22-11-15(13-8-6-9-14(20)10-13)16(12-22)21-18(24)25-19(2,3)4/h6,8-10,15-16H,11-12H2,1-4H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyUKSQCTJXXIMFDL-CVEARBPZSA-N
XLogP2.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate 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

Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
rac-tert-butyl (3R,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
CID 17749745
tert-butyl N-[2-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]ethyl]carbamate
CID 53326647
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 3575823
(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 10286119
rac-tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 57366578
rac-tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 57366586
rac-tert-butyl N-[(3R,5R)-5-phenylpyrrolidin-3-yl]carbamate
CID 86325494
2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 53604757
N-{(3S*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-4-isopropyl-3-pyrrolidinyl}acetamide
CID 70777047
N-(3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl)butyramide
CID 71784586
2-[rel-(3R,4S)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide hydrochloride
CID 72866508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate (CID 164642366) is tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate is CC#CC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is UKSQCTJXXIMFDL-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-5-7-17(23)22-11-15(13-8-6-9-14(20)10-13)16(12-22)21-18(24)25-19(2,3)4/h6,8-10,15-16H,11-12H2,1-4H3,(H,21,24)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 346.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164642366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).