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

C20H21FN2O4 — CID 122448838

IUPACbenzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(F)c(C(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C20H21FN2O4/c1-26-16-7-8-18(21)17(11-16)19(24)23-10-9-15(12-23)22-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyJTTDIJUGIKPZNF-OAHLLOKOSA-N
MW372.40 g/mol
LogP2.98
Rot. Bonds5

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

benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate (PubChem CID 122448838) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate
PubChem CID122448838
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Namebenzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(F)c(C(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C20H21FN2O4/c1-26-16-7-8-18(21)17(11-16)19(24)23-10-9-15(12-23)22-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyJTTDIJUGIKPZNF-OAHLLOKOSA-N
XLogP2.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 74240582
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
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benzyl N-[1-(2-aminopropanoyl)piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate (CID 122448838) is benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate is COc1ccc(F)c(C(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)c1.
What is the InChIKey of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate?
The InChIKey is JTTDIJUGIKPZNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-26-16-7-8-18(21)17(11-16)19(24)23-10-9-15(12-23)22-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25)/t15-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate?
benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate has a molecular weight of 372.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-(2-fluoro-5-methoxybenzoyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 122448838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).