tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate

C25H36FN3O5 — CID 67149601

IUPACtert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2CC1N1C[C@@H](CF)CC1=O
InChIInChI=1S/C25H36FN3O5/c1-25(2,3)34-24(33)27-20-9-21-19-8-18(14-31)17(13-30)7-16(19)4-5-28(21)12-22(20)29-11-15(10-26)6-23(29)32/h7-8,15,20-22,30-31H,4-6,9-14H2,1-3H3,(H,27,33)/t15-,20+,21+,22?/m1/s1
InChIKeyWPOCUTRDORXGGO-KJHDULGQSA-N
MW477.58 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate

tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate (PubChem CID 67149601) has the molecular formula C25H36FN3O5 and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
PubChem CID67149601
Molecular FormulaC25H36FN3O5
Molecular Weight477.58 g/mol
Exact Mass477.26
IUPAC Nametert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2CC1N1C[C@@H](CF)CC1=O
InChIInChI=1S/C25H36FN3O5/c1-25(2,3)34-24(33)27-20-9-21-19-8-18(14-31)17(13-30)7-16(19)4-5-28(21)12-22(20)29-11-15(10-26)6-23(29)32/h7-8,15,20-22,30-31H,4-6,9-14H2,1-3H3,(H,27,33)/t15-,20+,21+,22?/m1/s1
InChIKeyWPOCUTRDORXGGO-KJHDULGQSA-N
XLogP2.05
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68620802
tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68620901
tert-butyl N-[9,10-dimethoxy-3-(6-oxo-2,3-dihydropyridin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68621897
2,2,2-trifluoroethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 67122892
(2R,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70997086
(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70997083
(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 66726063
tert-butyl N-[3-(4-chloropentanoylamino)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68622299
benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate
CID 69034507
tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 158287073
tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 158042184
tert-butyl N-[9,10-dimethoxy-3-(1,3-thiazolidine-3-carbonyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68621036

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate (CID 67149601) is tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2CC1N1C[C@@H](CF)CC1=O.
What is the InChIKey of tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The InChIKey is WPOCUTRDORXGGO-KJHDULGQSA-N. The full InChI is InChI=1S/C25H36FN3O5/c1-25(2,3)34-24(33)27-20-9-21-19-8-18(14-31)17(13-30)7-16(19)4-5-28(21)12-22(20)29-11-15(10-26)6-23(29)32/h7-8,15,20-22,30-31H,4-6,9-14H2,1-3H3,(H,27,33)/t15-,20+,21+,22?/m1/s1.
What are the key properties of tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate has a molecular weight of 477.58 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate is sourced from PubChem (CID 67149601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).