benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate

C20H19FN2O4 — CID 175901169

IUPACbenzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate
SMILESO=Cc1ccc(F)c(C(=O)N2CCC(NC(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C20H19FN2O4/c21-18-7-6-15(12-24)10-17(18)19(25)23-9-8-16(11-23)22-20(26)27-13-14-4-2-1-3-5-14/h1-7,10,12,16H,8-9,11,13H2,(H,22,26)
InChIKeyZWAJDQXQVFJJTE-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.78
Rot. Bonds5

About benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate

benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate (PubChem CID 175901169) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate
PubChem CID175901169
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Namebenzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate
SMILESO=Cc1ccc(F)c(C(=O)N2CCC(NC(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C20H19FN2O4/c21-18-7-6-15(12-24)10-17(18)19(25)23-9-8-16(11-23)22-20(26)27-13-14-4-2-1-3-5-14/h1-7,10,12,16H,8-9,11,13H2,(H,22,26)
InChIKeyZWAJDQXQVFJJTE-UHFFFAOYSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate
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benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
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benzyl N-[(3S)-1-(1-methyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
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CID 99957560
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
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benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
benzyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566597
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
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benzyl N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]carbamate
CID 167462983
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate (CID 175901169) is benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate is O=Cc1ccc(F)c(C(=O)N2CCC(NC(=O)OCc3ccccc3)C2)c1.
What is the InChIKey of benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is ZWAJDQXQVFJJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-18-7-6-15(12-24)10-17(18)19(25)23-9-8-16(11-23)22-20(26)27-13-14-4-2-1-3-5-14/h1-7,10,12,16H,8-9,11,13H2,(H,22,26).
What are the key properties of benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate?
benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 370.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-fluoro-5-formylbenzoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175901169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).