tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate

C18H24FN3O4 — CID 39351871

IUPACtert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)21-9-8-20-16(24)12-10-15(23)22(11-12)14-7-5-4-6-13(14)19/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t12-/m0/s1
InChIKeyIPXOFBNLMBNIHD-LBPRGKRZSA-N
MW365.41 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 39351871) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
PubChem CID39351871
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Nametert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)21-9-8-20-16(24)12-10-15(23)22(11-12)14-7-5-4-6-13(14)19/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t12-/m0/s1
InChIKeyIPXOFBNLMBNIHD-LBPRGKRZSA-N
XLogP1.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 52536326
1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 47006883
tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 29131189
(3S)-N-[2-(4-fluorophenoxy)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 37362337
3-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119237470
(3R)-1-(2-fluorophenyl)-5-oxo-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]pyrrolidine-3-carboxamide
CID 52533833
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46684610
1-(2-fluorophenyl)-5-oxo-N-[3-(2-oxoazepan-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46684406
(3S)-1-(2-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51572628
1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
1-(2-fluoro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55606546

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate (CID 39351871) is tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1.
What is the InChIKey of tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is IPXOFBNLMBNIHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-18(2,3)26-17(25)21-9-8-20-16(24)12-10-15(23)22(11-12)14-7-5-4-6-13(14)19/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t12-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 365.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 39351871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).