tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate

C19H28FN3O3 — CID 58689343

IUPACtert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H](c1ccc(N2CC[C@H](NC(=O)OC(C)(C)C)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C19H28FN3O3/c1-12(22(5)6)13-7-8-16(14(20)11-13)23-10-9-15(17(23)24)21-18(25)26-19(2,3)4/h7-8,11-12,15H,9-10H2,1-6H3,(H,21,25)/t12-,15-/m0/s1
InChIKeyVHDBFEBMMNJGNO-WFASDCNBSA-N
MW365.45 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 58689343) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID58689343
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Nametert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H](c1ccc(N2CC[C@H](NC(=O)OC(C)(C)C)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C19H28FN3O3/c1-12(22(5)6)13-7-8-16(14(20)11-13)23-10-9-15(17(23)24)21-18(25)26-19(2,3)4/h7-8,11-12,15H,9-10H2,1-6H3,(H,21,25)/t12-,15-/m0/s1
InChIKeyVHDBFEBMMNJGNO-WFASDCNBSA-N
XLogP3.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
tert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 91048658
benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
CID 58668676
(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid
CID 87981196
tert-butyl N-[(3S)-1-(1,2-oxazol-3-yl)-2-oxopyrrolidin-3-yl]carbamate
CID 15437365
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422724
tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate
CID 158748267
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
6-chloro-N-[1-[4-[1-[ethyl(methyl)amino]ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11249134
4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 23145918
tert-butyl N-[(3R)-2-oxo-1-(7-phenylmethoxynaphthalen-1-yl)pyrrolidin-3-yl]carbamate
CID 90736393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate (CID 58689343) is tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate is C[C@@H](c1ccc(N2CC[C@H](NC(=O)OC(C)(C)C)C2=O)c(F)c1)N(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is VHDBFEBMMNJGNO-WFASDCNBSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-12(22(5)6)13-7-8-16(14(20)11-13)23-10-9-15(17(23)24)21-18(25)26-19(2,3)4/h7-8,11-12,15H,9-10H2,1-6H3,(H,21,25)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 365.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58689343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).