tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid

C19H27ClFN3O4 — CID 122507743

IUPACtert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid
SMILESCCOc1c(CCNN(C(=O)O)C(C)(C)C)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C19H27ClFN3O4/c1-5-28-17-11(6-7-23-24(18(26)27)19(2,3)4)8-13(20)16(21)15(17)12-9-14(25)22-10-12/h8,12,23H,5-7,9-10H2,1-4H3,(H,22,25)(H,26,27)/t12-/m0/s1
InChIKeyATMLYNPFXICKNN-LBPRGKRZSA-N
MW415.89 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid

tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid (PubChem CID 122507743) has the molecular formula C19H27ClFN3O4 and a molecular weight of 415.89 g/mol. Its IUPAC name is tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid
PubChem CID122507743
Molecular FormulaC19H27ClFN3O4
Molecular Weight415.89 g/mol
Exact Mass415.17
IUPAC Nametert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid
SMILESCCOc1c(CCNN(C(=O)O)C(C)(C)C)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C19H27ClFN3O4/c1-5-28-17-11(6-7-23-24(18(26)27)19(2,3)4)8-13(20)16(21)15(17)12-9-14(25)22-10-12/h8,12,23H,5-7,9-10H2,1-4H3,(H,22,25)(H,26,27)/t12-/m0/s1
InChIKeyATMLYNPFXICKNN-LBPRGKRZSA-N
XLogP3.31
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-ethoxy-3-ethyl-6-fluorophenyl)pyrrolidin-2-one
CID 151607410
[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
CID 122511227
4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
CID 118577581
(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
CID 175807292
[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate
CID 122527158
5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile
CID 122507761
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
CID 77461264
[(E)-2-[5-chloro-2-ethoxy-4-fluoro-3-[(5R)-2-oxo-1,3-oxazolidin-5-yl]phenyl]ethylideneamino]carbamic acid
CID 166694113
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one;hydrochloride
CID 122507750
(5R)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-1,3-oxazolidin-2-one
CID 156824217
4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one
CID 161090995
4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one
CID 106184541

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid?
The IUPAC name of tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid (CID 122507743) is tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid?
The canonical SMILES for tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid is CCOc1c(CCNN(C(=O)O)C(C)(C)C)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1.
What is the InChIKey of tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid?
The InChIKey is ATMLYNPFXICKNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27ClFN3O4/c1-5-28-17-11(6-7-23-24(18(26)27)19(2,3)4)8-13(20)16(21)15(17)12-9-14(25)22-10-12/h8,12,23H,5-7,9-10H2,1-4H3,(H,22,25)(H,26,27)/t12-/m0/s1.
What are the key properties of tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid?
tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid has a molecular weight of 415.89 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid is sourced from PubChem (CID 122507743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).