tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate

C25H33F3N2O4 — CID 164842510

IUPACtert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate
SMILESC#CCCCOCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](c2c(F)ccc(F)c2F)[C@H]1C
InChIInChI=1S/C25H33F3N2O4/c1-6-7-8-13-33-14-9-12-30-16(2)17(21-18(26)10-11-19(27)22(21)28)15-20(23(30)31)29-24(32)34-25(3,4)5/h1,10-11,16-17,20H,7-9,12-15H2,2-5H3,(H,29,32)/t16-,17-,20+/m1/s1
InChIKeySIKDTBBKTNGUJK-HLIPFELVSA-N
MW482.54 g/mol
LogP4.52
Rot. Bonds9

About tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate (PubChem CID 164842510) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate
PubChem CID164842510
Molecular FormulaC25H33F3N2O4
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Nametert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate
SMILESC#CCCCOCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](c2c(F)ccc(F)c2F)[C@H]1C
InChIInChI=1S/C25H33F3N2O4/c1-6-7-8-13-33-14-9-12-30-16(2)17(21-18(26)10-11-19(27)22(21)28)15-20(23(30)31)29-24(32)34-25(3,4)5/h1,10-11,16-17,20H,7-9,12-15H2,2-5H3,(H,29,32)/t16-,17-,20+/m1/s1
InChIKeySIKDTBBKTNGUJK-HLIPFELVSA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid
CID 155389224
tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 118028742
6-methyl-3-(methylamino)-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
CID 175630064
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
tert-butyl N-[(3R,6S)-6-(difluoromethyl)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-oxopiperidin-3-yl]carbamate
CID 177164755
(5S,6R)-3,6-dimethyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one
CID 118030707
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
CID 159969067
tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid
CID 87560603
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
CID 86595042

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate (CID 164842510) is tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate is C#CCCCOCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](c2c(F)ccc(F)c2F)[C@H]1C.
What is the InChIKey of tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate?
The InChIKey is SIKDTBBKTNGUJK-HLIPFELVSA-N. The full InChI is InChI=1S/C25H33F3N2O4/c1-6-7-8-13-33-14-9-12-30-16(2)17(21-18(26)10-11-19(27)22(21)28)15-20(23(30)31)29-24(32)34-25(3,4)5/h1,10-11,16-17,20H,7-9,12-15H2,2-5H3,(H,29,32)/t16-,17-,20+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate has a molecular weight of 482.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-1-(3-pent-4-ynoxypropyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 164842510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).