tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate

C26H32F2N2O4S — CID 68960524

IUPACtert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate
SMILESCc1cc(F)ccc1CN1CCO[C@@H](CNC(=O)CSc2ccc(C(=O)OC(C)(C)C)cc2F)C1
InChIInChI=1S/C26H32F2N2O4S/c1-17-11-20(27)7-5-19(17)14-30-9-10-33-21(15-30)13-29-24(31)16-35-23-8-6-18(12-22(23)28)25(32)34-26(2,3)4/h5-8,11-12,21H,9-10,13-16H2,1-4H3,(H,29,31)/t21-/m0/s1
InChIKeyPCNCQSYOSWRMCA-NRFANRHFSA-N
MW506.62 g/mol
LogP4.34
Rot. Bonds8

About tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate

tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate (PubChem CID 68960524) has the molecular formula C26H32F2N2O4S and a molecular weight of 506.62 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate
PubChem CID68960524
Molecular FormulaC26H32F2N2O4S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Nametert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate
SMILESCc1cc(F)ccc1CN1CCO[C@@H](CNC(=O)CSc2ccc(C(=O)OC(C)(C)C)cc2F)C1
InChIInChI=1S/C26H32F2N2O4S/c1-17-11-20(27)7-5-19(17)14-30-9-10-33-21(15-30)13-29-24(31)16-35-23-8-6-18(12-22(23)28)25(32)34-26(2,3)4/h5-8,11-12,21H,9-10,13-16H2,1-4H3,(H,29,31)/t21-/m0/s1
InChIKeyPCNCQSYOSWRMCA-NRFANRHFSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid
CID 68964040
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
2-(3,4-difluorophenyl)sulfanyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 51216467
tert-butyl N-[[(2S)-4-[(3,4-dimethylphenyl)methyl]morpholin-2-yl]methyl]carbamate
CID 143491953
tert-butyl N-[[(2S)-4-[(3-chloro-4-methylphenyl)methyl]morpholin-2-yl]methyl]carbamate;ethane
CID 143612680
4-amino-5-chloro-N-[[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
CID 14877428
N-[(4-benzylmorpholin-2-yl)methyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 43064031
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090
4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 67168631
N-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 24640639
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
CID 57450145
N-[(4-benzylmorpholin-2-yl)methyl]-4-fluorobenzamide
CID 46522835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate (CID 68960524) is tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate is Cc1cc(F)ccc1CN1CCO[C@@H](CNC(=O)CSc2ccc(C(=O)OC(C)(C)C)cc2F)C1.
What is the InChIKey of tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PCNCQSYOSWRMCA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32F2N2O4S/c1-17-11-20(27)7-5-19(17)14-30-9-10-33-21(15-30)13-29-24(31)16-35-23-8-6-18(12-22(23)28)25(32)34-26(2,3)4/h5-8,11-12,21H,9-10,13-16H2,1-4H3,(H,29,31)/t21-/m0/s1.
What are the key properties of tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate?
tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate has a molecular weight of 506.62 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[2-[[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 68960524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).