tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H35BrN2O4 — CID 153486064

IUPACtert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C1=CC=C(c2ccc(Br)cc2)C1)C(C)(C)C
InChIInChI=1S/C26H35BrN2O4/c1-25(2,3)22(28-24(32)33-26(4,5)6)23(31)29-15-20(30)14-21(29)18-8-7-17(13-18)16-9-11-19(27)12-10-16/h7-12,20-22,30H,13-15H2,1-6H3,(H,28,32)/t20-,21+,22?/m1/s1
InChIKeyCOYFBANROHZRFJ-LKXRKSRJSA-N
MW519.48 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 153486064) has the molecular formula C26H35BrN2O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID153486064
Molecular FormulaC26H35BrN2O4
Molecular Weight519.48 g/mol
Exact Mass518.18
IUPAC Nametert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C1=CC=C(c2ccc(Br)cc2)C1)C(C)(C)C
InChIInChI=1S/C26H35BrN2O4/c1-25(2,3)22(28-24(32)33-26(4,5)6)23(31)29-15-20(30)14-21(29)18-8-7-17(13-18)16-9-11-19(27)12-10-16/h7-12,20-22,30H,13-15H2,1-6H3,(H,28,32)/t20-,21+,22?/m1/s1
InChIKeyCOYFBANROHZRFJ-LKXRKSRJSA-N
XLogP5.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
CID 137349200
methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
CID 156836585
methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
CID 156837058
tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166458716
tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 168896459
tert-butyl 2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169708835
tert-butyl (2S,4R)-2-[1-(4-bromo-2-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169727065
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170323909
tert-butyl N-[1-[(2S,4R)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170323912
[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329794
[1-[(2S,4R)-2-[1-(4-bromo-3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329796
[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329797

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 153486064) is tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C1=CC=C(c2ccc(Br)cc2)C1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is COYFBANROHZRFJ-LKXRKSRJSA-N. The full InChI is InChI=1S/C26H35BrN2O4/c1-25(2,3)22(28-24(32)33-26(4,5)6)23(31)29-15-20(30)14-21(29)18-8-7-17(13-18)16-9-11-19(27)12-10-16/h7-12,20-22,30H,13-15H2,1-6H3,(H,28,32)/t20-,21+,22?/m1/s1.
What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 519.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S,4R)-2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 153486064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).