[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate

C21H27FN2O4S — CID 175796121

IUPAC[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](OC(N)=O)C2C(C)(C)C)cc2scc(C)c12
InChIInChI=1S/C21H27FN2O4S/c1-11-10-29-16-7-12(6-14(27-5)17(11)16)19(25)24-9-13(22)8-15(28-20(23)26)18(24)21(2,3)4/h6-7,10,13,15,18H,8-9H2,1-5H3,(H2,23,26)/t13-,15-,18?/m1/s1
InChIKeyRMTKFDJNTOQXSD-BUEHYOHHSA-N
MW422.52 g/mol
LogP4.28
Rot. Bonds3

About [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate

[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate (PubChem CID 175796121) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate
PubChem CID175796121
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](OC(N)=O)C2C(C)(C)C)cc2scc(C)c12
InChIInChI=1S/C21H27FN2O4S/c1-11-10-29-16-7-12(6-14(27-5)17(11)16)19(25)24-9-13(22)8-15(28-20(23)26)18(24)21(2,3)4/h6-7,10,13,15,18H,8-9H2,1-5H3,(H2,23,26)/t13-,15-,18?/m1/s1
InChIKeyRMTKFDJNTOQXSD-BUEHYOHHSA-N
XLogP4.28
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate with MolForge

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Related Compounds

4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid
CID 131324180
[(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate
CID 175796020
[(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate
CID 175796059
(2S,4R)-1-(3-cyclopropyl-4-methoxybenzoyl)-4-fluoropyrrolidine-2-carboxamide
CID 120965586
(2S,4S)-4-methoxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 128984241
[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone
CID 174067630
[5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 67514496
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl 4-hydroxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylate
CID 115971048
(3S,4S)-1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977173
[2-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 63255158
(2S,4S)-1-(4-fluoro-3-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983612

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate?
The IUPAC name of [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate (CID 175796121) is [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate is COc1cc(C(=O)N2C[C@H](F)C[C@@H](OC(N)=O)C2C(C)(C)C)cc2scc(C)c12.
What is the InChIKey of [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate?
The InChIKey is RMTKFDJNTOQXSD-BUEHYOHHSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-11-10-29-16-7-12(6-14(27-5)17(11)16)19(25)24-9-13(22)8-15(28-20(23)26)18(24)21(2,3)4/h6-7,10,13,15,18H,8-9H2,1-5H3,(H2,23,26)/t13-,15-,18?/m1/s1.
What are the key properties of [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate?
[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate has a molecular weight of 422.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 175796121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).